2-[(Z)-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylidene}amino]acetic acid

• ChemBase ID: 5450
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: c1ccccc1C(N/C(=N/CC(=O)O)/Nc1ccc(C#N)cc1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)N/C(=N\CC(=O)O)/NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)
• InChIKey: KGHMYJFHUHFOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(Z)-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylidene}amino]acetic acid
• IUPAC Traditional name: [(Z)-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylidene}amino]acetic acid
• Synonyms: N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID

Database IDs

• PubChem SID: 160968878; 99444287
• PubChem CID: 4447

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): 2.6450338
• LogD (pH = 7.4): 2.6429296
• Log P: 2.6458616
• Molar Refractivity: 112.1498 cm^3
• Polarizability: 42.21396 Å^3
• Polar Surface Area: 97.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.0744357
• H Acceptors: 6

ALOGPS 2.1

• Log P: 3.85
• LOG S: -4.72
• Solubility (Water): 7.28e-03 g/l

DETAILS

DrugBank - DB07816

Drug information: experimental