2-[(4-ethoxyphenyl)amino]-4,6-dimethylpyridine-3-carboxamide

• ChemBase ID: 57857
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1c(nc(c(c1C)C(=O)N)Nc1ccc(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1)Nc1nc(C)cc(c1C(=O)N)C
• InChI: InChI=1S/C16H19N3O2/c1-4-21-13-7-5-12(6-8-13)19-16-14(15(17)20)10(2)9-11(3)18-16/h5-9H,4H2,1-3H3,(H2,17,20)(H,18,19)
• InChIKey: VIVIMYSTLCDLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethoxyphenyl)amino]-4,6-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[(4-ethoxyphenyl)amino]-4,6-dimethylpyridine-3-carboxamide
• Synonyms: 2-[(4-Ethoxyphenyl)amino]-4,6-dimethylnicotinamide

Database IDs

• MDL Number: MFCD01622956
• PubChem SID: 162062620
• PubChem CID: 764199

CALCULATED PROPERTIES

• Acid pKa: 14.214879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2504747
• LogD (pH = 7.4): 3.7711382
• Log P: 3.7845252
• Molar Refractivity: 82.6237 cm^3
• Polarizability: 30.88264 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false