4-[(1R)-1-Aminoethyl]-N-(4-pyridinyl)cyclohexanecarboxamide

Molecular FormulaC₁₄H₂₁N₃O
Average mass247.336 Da
Monoisotopic mass247.168457 Da
ChemSpider ID394968

- 1 of 3 defined stereocentres

More details:

Names and Synonyms
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

146986-50-7 [RN]

4-[(1R)-1-Aminoethyl]-N-(4-pyridinyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]

4-[(1R)-1-Aminoethyl]-N-(4-pyridinyl)cyclohexanecarboxamide [ACD/IUPAC Name]

4-[(1R)-1-Aminoéthyl]-N-(4-pyridinyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]

4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide

4-[(1R)-1-aminoethyl]-N-pyridin-4-yl-1-cyclohexanecarboxamide

Cyclohexanecarboxamide, 4-[(1R)-1-aminoethyl]-N-4-pyridinyl- [ACD/Index Name]

(R)-(+)-trans-4-(1-Aminoethyl)-N-(4-Pyridyl)cyclohexanecarboxamide

(R)-(+)-trans-N-(4-pyridyl)-4-(1-aminoethyl)-cyclohexanecarboxamide

(R)-4-(1-aminoethyl)-N-(pyridin-4-yl)cyclohexane-1-carboxamide

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bio1_000248 [DBID]

Bio1_000737 [DBID]

Bio1_001226 [DBID]

Bio2_000457 [DBID]

Bio2_000937 [DBID]

CBiol_001962 [DBID]

KBio2_000574 [DBID]

KBio2_003142 [DBID]

KBio2_005710 [DBID]

KBio3_001027 [DBID]

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Miscellaneous
- Target Organs:
  
  ROCK inhibitor; Autophagy activator TargetMol T1870
- Bio Activity:
  
  Cell Cycle/Checkpoint; Ubiquitination TargetMol T1870
  
  ROCK1/2; Autophagy TargetMol T1870

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.1±0.1 g/cm³
Boiling Point:	462.6±15.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization:	72.4±3.0 kJ/mol
Flash Point:	233.6±20.4 °C
Index of Refraction:	1.579
Molar Refractivity:	72.3±0.3 cm³
#H bond acceptors:	4
#H bond donors:	3
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	1.54
ACD/LogD (pH 5.5):	-2.46
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-1.69
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	68 Å²
Polarizability:	28.7±0.5 10^-24cm³
Surface Tension:	53.1±3.0 dyne/cm
Molar Volume:	217.5±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-008  (Modified Grain method)
    Subcooled liquid VP: 2.99E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  389.3
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8336e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.081E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -12.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8392
   Biowin2 (Non-Linear Model)     :   0.8402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1891
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0583
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000399 Pa (2.99E-006 mm Hg)
  Log Koa (Koawin est  ): 15.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00753 
       Octanol/air (Koa) model:  291 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3133 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3298
      Log Koc:  3.518 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.921 (BCF = 8.346)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.462E+011  hours   (1.442E+010 days)
    Half-Life from Model Lake : 3.776E+012  hours   (1.573E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.33e-008       4.05         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

Click to predict properties on the Chemicalize site

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4-[(1R)-1-Aminoethyl]-N-(4-pyridinyl)cyclohexanecarboxamide

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