N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylbutanamide

• ChemBase ID: 191854
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: c1(c(ccc(c1)CCNC(=O)CCCc1ccccc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCCc2ccccc2)ccc1OC
• InChI: InChI=1S/C20H25NO3/c1-23-18-12-11-17(15-19(18)24-2)13-14-21-20(22)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3,(H,21,22)
• InChIKey: HGRRPRXSZHLBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylbutanamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylbutanamide

Database IDs

• PubChem SID: 164247764
• PubChem CID: 885813

CALCULATED PROPERTIES

• Acid pKa: 15.709044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6146562
• LogD (pH = 7.4): 3.6146567
• Log P: 3.6146567
• Molar Refractivity: 95.5805 cm^3
• Polarizability: 37.21807 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds