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

• ChemBase ID: 122743
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: c1(c(NC(=O)c2cnccc2)cccc1)C(=O)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNC(=O)c1ccccc1NC(=O)c1cccnc1)C.Cl
• InChI: InChI=1S/C17H20N4O2.ClH/c1-21(2)11-10-19-17(23)14-7-3-4-8-15(14)20-16(22)13-6-5-9-18-12-13;/h3-9,12H,10-11H2,1-2H3,(H,19,23)(H,20,22);1H
• InChIKey: IPDLLIXXYPJMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217096
• PubChem CID: 45371298

CALCULATED PROPERTIES

• Acid pKa: 10.057507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3011222
• LogD (pH = 7.4): 0.45047852
• Log P: 1.4337739
• Molar Refractivity: 91.4288 cm^3
• Polarizability: 33.76528 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl