2-(3,4-dimethoxyphenyl)-5-{[2-(3-methoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile

• ChemBase ID: 126925
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: N#CC(c1cc(OC)c(OC)cc1)(CCCN(CCc1cccc(OC)c1)C)C(C)C
• Canonical SMILES: COc1cccc(c1)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
• InChI: InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3
• InChIKey: VMVKIDPOEOLUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-5-{[2-(3-methoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
• IUPAC Traditional name: devapamil
• Synonyms: Devapamil

Database IDs

• CAS Number: 92302-55-1
• PubChem SID: 162221251
• PubChem CID: 65832
• Chemspider ID: 59244
• Wikipedia Title: Devapamil

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7807466
• LogD (pH = 7.4): 2.936659
• Log P: 5.200857
• Molar Refractivity: 126.1847 cm^3
• Polarizability: 49.031704 Å^3
• Polar Surface Area: 54.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false