N-benzyl-2-chloro-N-ethylpyridine-3-carboxamide

• ChemBase ID: 48555
• Molecular Formular: C15H15ClN2O
• Molecular Mass: 274.7454
• Monoisotopic Mass: 274.08729079
• SMILES: C(=O)(c1c(nccc1)Cl)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccnc1Cl)Cc1ccccc1
• InChI: InChI=1S/C15H15ClN2O/c1-2-18(11-12-7-4-3-5-8-12)15(19)13-9-6-10-17-14(13)16/h3-10H,2,11H2,1H3
• InChIKey: ATTSXMRXCFWYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloro-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-2-chloro-N-ethylpyridine-3-carboxamide
• Synonyms: N-Benzyl-2-chloro-N-ethylnicotinamide

Database IDs

• MDL Number: MFCD12556690
• PubChem SID: 162053318
• PubChem CID: 28826075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9590673
• LogD (pH = 7.4): 2.9590688
• Log P: 2.9590688
• Molar Refractivity: 78.0002 cm^3
• Polarizability: 29.323853 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false