4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 192564
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1c(=O)[nH]c(cc1NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCNc2cc(C)[nH]c(=O)c2)ccc1OC
• InChI: InChI=1S/C16H20N2O3/c1-11-8-13(10-16(19)18-11)17-7-6-12-4-5-14(20-2)15(9-12)21-3/h4-5,8-10H,6-7H2,1-3H3,(H2,17,18,19)
• InChIKey: SFZGIEQYHCWVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-methyl-1H-pyridin-2-one

Database IDs

• PubChem SID: 164248474
• PubChem CID: 906230

CALCULATED PROPERTIES

• Acid pKa: 11.445566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3113853
• LogD (pH = 7.4): 1.3130559
• Log P: 1.3131124
• Molar Refractivity: 84.4828 cm^3
• Polarizability: 31.153738 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds