N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)pyridine-3-carboxamide

• ChemBase ID: 221521
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: c1(c(NC(=O)c2cnccc2)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2ccccc2NC(=O)c2cccnc2)ccc1OC
• InChI: InChI=1S/C23H23N3O4/c1-29-20-10-9-16(14-21(20)30-2)11-13-25-23(28)18-7-3-4-8-19(18)26-22(27)17-6-5-12-24-15-17/h3-10,12,14-15H,11,13H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: TWHNBFUWWYIUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)pyridine-3-carboxamide

Database IDs

• PubChem SID: 164277431
• PubChem CID: 17714830

CALCULATED PROPERTIES

• Acid pKa: 10.04535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2656133
• LogD (pH = 7.4): 3.2685833
• Log P: 3.2695663
• Molar Refractivity: 115.7037 cm^3
• Polarizability: 43.189552 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds