N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}-N'-(4-phenylbutan-2-yl)ethanediamide

• ChemBase ID: 191786
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: C(=O)(C(=O)NCC1(c2cc(c(cc2)OC)OC)CCCC1)NC(CCc1ccccc1)C
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCC1)CNC(=O)C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C26H34N2O4/c1-19(11-12-20-9-5-4-6-10-20)28-25(30)24(29)27-18-26(15-7-8-16-26)21-13-14-22(31-2)23(17-21)32-3/h4-6,9-10,13-14,17,19H,7-8,11-12,15-16,18H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: VHCDTJKKEKJWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}-N'-(4-phenylbutan-2-yl)ethanediamide
• IUPAC Traditional name: N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}-N'-(4-phenylbutan-2-yl)ethanediamide

Database IDs

• PubChem SID: 164247696
• PubChem CID: 3803986

CALCULATED PROPERTIES

• Acid pKa: 12.660791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.31017
• LogD (pH = 7.4): 4.3101683
• Log P: 4.31017
• Molar Refractivity: 124.8273 cm^3
• Polarizability: 48.742737 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds