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

• ChemBase ID: 221479
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: c1(c(NC(=O)CCC(C)C)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2ccccc2NC(=O)CCC(C)C)ccc1OC
• InChI: InChI=1S/C23H30N2O4/c1-16(2)9-12-22(26)25-19-8-6-5-7-18(19)23(27)24-14-13-17-10-11-20(28-3)21(15-17)29-4/h5-8,10-11,15-16H,9,12-14H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: DHEUWRHHLKJHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277389
• PubChem CID: 17714848

CALCULATED PROPERTIES

• Acid pKa: 12.649954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5097566
• LogD (pH = 7.4): 4.509754
• Log P: 4.5097566
• Molar Refractivity: 115.5676 cm^3
• Polarizability: 43.719364 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds