N-[(1E)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-[4-(2-methylpropyl)phenyl]propylidene]benzamide

• ChemBase ID: 199993
• Molecular Formular: C30H36N2O3
• Molecular Mass: 472.61844
• Monoisotopic Mass: 472.27259302
• SMILES: N(=C(\C(c1ccc(cc1)CC(C)C)C)/NCCc1cc(c(cc1)OC)OC)\C(=O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OC)CCN/C(=N/C(=O)c1ccccc1)/C(c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C30H36N2O3/c1-21(2)19-23-11-14-25(15-12-23)22(3)29(32-30(33)26-9-7-6-8-10-26)31-18-17-24-13-16-27(34-4)28(20-24)35-5/h6-16,20-22H,17-19H2,1-5H3,(H,31,32,33)
• InChIKey: RMRBOHCAKQFYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-[4-(2-methylpropyl)phenyl]propylidene]benzamide
• IUPAC Traditional name: N-[(1E)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-[4-(2-methylpropyl)phenyl]propylidene]benzamide

Database IDs

• PubChem SID: 164255903
• PubChem CID: 3847149

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.4700284
• LogD (pH = 7.4): 6.4724927
• Log P: 6.472524
• Molar Refractivity: 141.8383 cm^3
• Polarizability: 54.741776 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Tautomers (~2:1)
• Classification: Derivatives & analogs of Natural Compounds