N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide

• ChemBase ID: 197131
• Molecular Formular: C26H29NO4
• Molecular Mass: 419.51276
• Monoisotopic Mass: 419.20965841
• SMILES: c1(C(CC(=O)NCCc2cc(c(cc2)OC)OC)c2ccccc2)c(ccc(c1)C)O
• Canonical SMILES: COc1cc(CCNC(=O)CC(c2cc(C)ccc2O)c2ccccc2)ccc1OC
• InChI: InChI=1S/C26H29NO4/c1-18-9-11-23(28)22(15-18)21(20-7-5-4-6-8-20)17-26(29)27-14-13-19-10-12-24(30-2)25(16-19)31-3/h4-12,15-16,21,28H,13-14,17H2,1-3H3,(H,27,29)
• InChIKey: QMCCDCLMXCRIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide

Database IDs

• PubChem SID: 164253041
• PubChem CID: 4326395

CALCULATED PROPERTIES

• Acid pKa: 9.637076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.8007355
• LogD (pH = 7.4): 4.7982726
• Log P: 4.800767
• Molar Refractivity: 122.6452 cm^3
• Polarizability: 47.337288 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds