(2E)-3-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide

• ChemBase ID: 190385
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OC)OC)NC(CCc1ccccc1)C
• Canonical SMILES: COc1cc(/C=C/C(=O)NC(CCc2ccccc2)C)ccc1OC
• InChI: InChI=1S/C21H25NO3/c1-16(9-10-17-7-5-4-6-8-17)22-21(23)14-12-18-11-13-19(24-2)20(15-18)25-3/h4-8,11-16H,9-10H2,1-3H3,(H,22,23)/b14-12+
• InChIKey: HRMRAISLQHPIGQ-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide

Database IDs

• PubChem SID: 164246295
• PubChem CID: 5767397

CALCULATED PROPERTIES

• Acid pKa: 15.601586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.111685
• LogD (pH = 7.4): 4.1117544
• Log P: 4.1117554
• Molar Refractivity: 101.0926 cm^3
• Polarizability: 38.89711 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds