ChemSpider 2D Image | 1-Cyano-2-(2-Methyl-1-Benzofuran-5-Yl)-3-[(3s)-2-Oxo-1-(2-Oxo-2-Pyrrolidin-1-Ylethyl)azepan-3-Yl]guanidine | C23H28N6O3

1-Cyano-2-(2-Methyl-1-Benzofuran-5-Yl)-3-[(3s)-2-Oxo-1-(2-Oxo-2-Pyrrolidin-1-Ylethyl)azepan-3-Yl]guanidine

  • Molecular FormulaC23H28N6O3
  • Average mass436.507 Da
  • Monoisotopic mass436.222290 Da
  • ChemSpider ID24618589
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-Cyan-2-(2-methyl-1-benzofuran-5-yl)-3-{(3S)-2-oxo-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-azepanyl}guanidin [German] [ACD/IUPAC Name]
1-Cyano-2-(2-Methyl-1-Benzofuran-5-Yl)-3-[(3s)-2-Oxo-1-(2-Oxo-2-Pyrrolidin-1-Ylethyl)azepan-3-Yl]guanidine
1-Cyano-2-(2-methyl-1-benzofuran-5-yl)-3-{(3S)-2-oxo-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-azepanyl}guanidine [ACD/IUPAC Name]
1-Cyano-2-(2-méthyl-1-benzofuran-5-yl)-3-{(3S)-2-oxo-1-[2-oxo-2-(1-pyrrolidinyl)éthyl]-3-azépanyl}guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-cyano-N-[(3S)-hexahydro-2-oxo-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-azepin-3-yl]-N'-(2-methyl-5-benzofuranyl)- [ACD/Index Name]
288077-60-1 [RN]
BMS-269223
BMS-269233
cyanoguanidine, 3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 673.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 360.9±34.3 °C
Index of Refraction: 1.672
Molar Refractivity: 120.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.83
ACD/KOC (pH 5.5): 305.90
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.83
ACD/KOC (pH 7.4): 305.90
Polar Surface Area: 114 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 321.2±7.0 cm3

Click to predict properties on the Chemicalize site






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