ChemSpider 2D Image | Ethyl {[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)cyclopropyl](2-pyridinyl)methylene}amino]oxy}acetate | C29H31N7O3

Ethyl {[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)cyclopropyl](2-pyridinyl)methylene}amino]oxy}acetate

  • Molecular FormulaC29H31N7O3
  • Average mass525.602 Da
  • Monoisotopic mass525.248840 Da
  • ChemSpider ID7874562

  • Double-bond stereo - Double-bond stereo

More details:

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

[(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLENEAMINOOXY]-ACETIC ACID ETHYL ESTER
{[(E)-{[1-(2-{[(4-Carbamimidoylphényl)amino]méthyl}-1-méthyl-1H-benzimidazol-5-yl)cyclopropyl](2-pyridinyl)méthylène}amino]oxy}acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[[(1E)-[1-[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]cyclopropyl]-2-pyridinylmethylene]amino]oxy]-, ethyl ester [ACD/Index Name]
Ethyl {[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)cyclopropyl](2-pyridinyl)methylene}amino]oxy}acetate [ACD/IUPAC Name]
Ethyl-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)cyclopropyl](2-pyridinyl)methylen}amino]oxy}acetat [German] [ACD/IUPAC Name]
BIBT0871
ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate
ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate
T87

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

Density: 1.3±0.1 g/cm3
Boiling Point: 752.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 409.1±35.7 °C
Index of Refraction: 1.672
Molar Refractivity: 147.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.80
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 2.15
ACD/KOC (pH 7.4): 16.16
Polar Surface Area: 141 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 393.2±7.0 cm3

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