(2Z)-3-(3,4-dimethoxyphenyl)-N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}prop-2-enamide

• ChemBase ID: 182180
• Molecular Formular: C25H31NO5
• Molecular Mass: 425.51734
• Monoisotopic Mass: 425.2202231
• SMILES: c1(C2(CNC(=O)/C=C\c3cc(c(cc3)OC)OC)CCCC2)cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)/C=C\C(=O)NCC1(CCCC1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H31NO5/c1-28-20-10-7-18(15-22(20)30-3)8-12-24(27)26-17-25(13-5-6-14-25)19-9-11-21(29-2)23(16-19)31-4/h7-12,15-16H,5-6,13-14,17H2,1-4H3,(H,26,27)/b12-8-
• InChIKey: CWUZJSKGMDLVJD-WQLSENKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(3,4-dimethoxyphenyl)-N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}prop-2-enamide
• IUPAC Traditional name: (2Z)-3-(3,4-dimethoxyphenyl)-N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}prop-2-enamide

Database IDs

• PubChem SID: 164238090
• PubChem CID: 16395381

CALCULATED PROPERTIES

• Acid pKa: 15.393449
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.10357
• LogD (pH = 7.4): 4.103653
• Log P: 4.103654
• Molar Refractivity: 121.2687 cm^3
• Polarizability: 46.876358 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds