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

• ChemBase ID: 221847
• Molecular Formular: C26H28N2O5
• Molecular Mass: 448.51092
• Monoisotopic Mass: 448.19982201
• SMILES: c1(c(NC(=O)Cc2ccc(cc2)OC)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccccc1C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H28N2O5/c1-31-20-11-8-18(9-12-20)17-25(29)28-22-7-5-4-6-21(22)26(30)27-15-14-19-10-13-23(32-2)24(16-19)33-3/h4-13,16H,14-15,17H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: RMZYOEXIQCTOIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277757
• PubChem CID: 17714817

CALCULATED PROPERTIES

• Acid pKa: 12.490948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.309733
• LogD (pH = 7.4): 4.3097296
• Log P: 4.309733
• Molar Refractivity: 128.3752 cm^3
• Polarizability: 48.464413 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds