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

• ChemBase ID: 183589
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: c1(C2(CNC(=O)Cc3ccccc3)CCCC2)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCC1)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-25-19-11-10-18(15-20(19)26-2)22(12-6-7-13-22)16-23-21(24)14-17-8-4-3-5-9-17/h3-5,8-11,15H,6-7,12-14,16H2,1-2H3,(H,23,24)
• InChIKey: OTJMKGISJXMUNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239499
• PubChem CID: 1083666

CALCULATED PROPERTIES

• Acid pKa: 15.592694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8939044
• LogD (pH = 7.4): 3.8939044
• Log P: 3.8939044
• Molar Refractivity: 102.648 cm^3
• Polarizability: 40.17087 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds