2-chloro-N-(4-chlorophenyl)-N-ethylpyridine-3-carboxamide

• ChemBase ID: 84528
• Molecular Formular: C14H12Cl2N2O
• Molecular Mass: 295.16388
• Monoisotopic Mass: 294.03266837
• SMILES: N(c1ccc(cc1)Cl)(C(=O)c1c(nccc1)Cl)CC
• Canonical SMILES: CCN(C(=O)c1cccnc1Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H12Cl2N2O/c1-2-18(11-7-5-10(15)6-8-11)14(19)12-4-3-9-17-13(12)16/h3-9H,2H2,1H3
• InChIKey: LAXKMMAGTWNHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chlorophenyl)-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(4-chlorophenyl)-N-ethylpyridine-3-carboxamide
• Synonyms: N3-(4-chlorophenyl)-N3-ethyl-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00111746
• PubChem SID: 162071644
• PubChem CID: 2782174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4965978
• LogD (pH = 7.4): 3.4965987
• Log P: 3.4965987
• Molar Refractivity: 77.97 cm^3
• Polarizability: 29.552843 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true