N-(2-{[3-(dimethylamino)propyl]carbamoyl}phenyl)pyridine-3-carboxamide hydrochloride

• ChemBase ID: 122686
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(c(NC(=O)c2cnccc2)cccc1)C(=O)NCCCN(C)C.Cl
• Canonical SMILES: CN(CCCNC(=O)c1ccccc1NC(=O)c1cccnc1)C.Cl
• InChI: InChI=1S/C18H22N4O2.ClH/c1-22(2)12-6-11-20-18(24)15-8-3-4-9-16(15)21-17(23)14-7-5-10-19-13-14;/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,20,24)(H,21,23);1H
• InChIKey: WKBYEZGKVZKFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(dimethylamino)propyl]carbamoyl}phenyl)pyridine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-{[3-(dimethylamino)propyl]carbamoyl}phenyl)pyridine-3-carboxamide hydrochloride
• Synonyms: N-(2-((3-(dimethylamino)propyl)carbamoyl)phenyl)nicotinamide hydrochloride

Database IDs

• PubChem SID: 162217039
• PubChem CID: 51051873

CALCULATED PROPERTIES

• Acid pKa: 10.116897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.676907
• LogD (pH = 7.4): -0.24175566
• Log P: 1.3133754
• Molar Refractivity: 96.2942 cm^3
• Polarizability: 35.605694 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl