N-[4-(2,4-dimethoxyphenyl)butan-2-yl]-3-phenylpropanamide

• ChemBase ID: 180773
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: c1(cc(ccc1CCC(NC(=O)CCc1ccccc1)C)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCC(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H27NO3/c1-16(22-21(23)14-10-17-7-5-4-6-8-17)9-11-18-12-13-19(24-2)15-20(18)25-3/h4-8,12-13,15-16H,9-11,14H2,1-3H3,(H,22,23)
• InChIKey: RZAZVFITVVETED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,4-dimethoxyphenyl)butan-2-yl]-3-phenylpropanamide
• IUPAC Traditional name: N-[4-(2,4-dimethoxyphenyl)butan-2-yl]-3-phenylpropanamide

Database IDs

• PubChem SID: 164236683
• PubChem CID: 606039

CALCULATED PROPERTIES

• Acid pKa: 15.640866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.031231
• LogD (pH = 7.4): 4.031232
• Log P: 4.031232
• Molar Refractivity: 99.9993 cm^3
• Polarizability: 39.06055 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