N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2-methylpropyl)phenyl]propanamide

• ChemBase ID: 54828
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: c1(ccc(cc1)C(C)C(=O)NCCc1ccc(c(c1)OC)OC)CC(C)C
• Canonical SMILES: COc1cc(CCNC(=O)C(c2ccc(cc2)CC(C)C)C)ccc1OC
• InChI: InChI=1S/C23H31NO3/c1-16(2)14-18-6-9-20(10-7-18)17(3)23(25)24-13-12-19-8-11-21(26-4)22(15-19)27-5/h6-11,15-17H,12-14H2,1-5H3,(H,24,25)
• InChIKey: YQOGXQFQNKOPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2-methylpropyl)phenyl]propanamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2-methylpropyl)phenyl]propanamide
• Synonyms: N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-isobutylphenyl)propanamide

Database IDs

• MDL Number: MFCD01844472
• PubChem SID: 162059591
• PubChem CID: 4527515

CALCULATED PROPERTIES

• Acid pKa: 15.704256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9580836
• LogD (pH = 7.4): 4.9580836
• Log P: 4.9580836
• Molar Refractivity: 109.7448 cm^3
• Polarizability: 42.668552 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds