ChemSpider 2D Image | 3-(4-{(2Z)-2-[4-{[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino}-2-oxo-3(2H)-pyridinylidene]-7-methyl-2,3-dihydro-1H-benzimidazol-5-yl}-1-piperazinyl)propanenitrile | C28H30ClN7O2

3-(4-{(2Z)-2-[4-{[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino}-2-oxo-3(2H)-pyridinylidene]-7-methyl-2,3-dihydro-1H-benzimidazol-5-yl}-1-piperazinyl)propanenitrile

  • Molecular FormulaC28H30ClN7O2
  • Average mass532.036 Da
  • Monoisotopic mass531.214966 Da
  • ChemSpider ID33824059
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-Piperazinepropanenitrile, 4-[(2Z)-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-3(2H)-pyridinylidene]-2,3-dihydro-7-methyl-1H-benzimidazol-5-yl]- [ACD/Index Name]
3-(4-{(2Z)-2-[4-{[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino}-2-oxo-3(2H)-pyridinylidene]-7-methyl-2,3-dihydro-1H-benzimidazol-5-yl}-1-piperazinyl)propanenitrile [ACD/IUPAC Name]
3-(4-{(2Z)-2-[4-{[(2S)-2-(3-Chlorophényl)-2-hydroxyéthyl]amino}-2-oxo-3(2H)-pyridinylidène]-7-méthyl-2,3-dihydro-1H-benzimidazol-5-yl}-1-pipérazinyl)propanenitrile [French] [ACD/IUPAC Name]
3-(4-{(2Z)-2-[4-{[(2S)-2-(3-Chlorphenyl)-2-hydroxyethyl]amino}-2-oxo-3(2H)-pyridinyliden]-7-methyl-2,3-dihydro-1H-benzimidazol-5-yl}-1-piperazinyl)propannitril [German] [ACD/IUPAC Name]
3-(4-{(2Z)-2-[4-{[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino}-2-oxopyridin-3(2H)-ylidene]-7-methyl-2,3-dihydro-1H-benzimidazol-5-yl}piperazin-1-yl)propanenitrile
468741-42-6 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 676.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 362.9±34.3 °C
Index of Refraction: 1.700
Molar Refractivity: 147.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 11.63
ACD/KOC (pH 5.5): 178.71
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.61
ACD/KOC (pH 7.4): 270.77
Polar Surface Area: 116 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 380.3±7.0 cm3

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