2-chloro-N-cyclohexyl-N-ethylpyridine-3-carboxamide

• ChemBase ID: 48550
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: C(=O)(c1c(nccc1)Cl)N(C1CCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cccnc1Cl)C1CCCCC1
• InChI: InChI=1S/C14H19ClN2O/c1-2-17(11-7-4-3-5-8-11)14(18)12-9-6-10-16-13(12)15/h6,9-11H,2-5,7-8H2,1H3
• InChIKey: TTZXCUFJHRKEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclohexyl-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-cyclohexyl-N-ethylpyridine-3-carboxamide
• Synonyms: 2-Chloro-N-cyclohexyl-N-ethylnicotinamide

Database IDs

• MDL Number: MFCD09815619
• PubChem SID: 162053313
• PubChem CID: 18069572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0338645
• LogD (pH = 7.4): 3.0338662
• Log P: 3.0338662
• Molar Refractivity: 74.4018 cm^3
• Polarizability: 28.220486 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false