N-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride

• ChemBase ID: 182543
• Molecular Formular: C14H18ClN3O3
• Molecular Mass: 311.76402
• Monoisotopic Mass: 311.10366913
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(=O)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNC(=O)c1c(=O)[nH]c2c(c1O)cccc2)C.Cl
• InChI: InChI=1S/C14H17N3O3.ClH/c1-17(2)8-7-15-13(19)11-12(18)9-5-3-4-6-10(9)16-14(11)20;/h3-6H,7-8H2,1-2H3,(H,15,19)(H2,16,18,20);1H
• InChIKey: TYCMSKGZHBENPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide hydrochloride

Database IDs

• PubChem SID: 164238453
• PubChem CID: 54733825

CALCULATED PROPERTIES

• Acid pKa: 6.4781914
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8218853
• LogD (pH = 7.4): -1.9398228
• Log P: -1.9863614
• Molar Refractivity: 77.9838 cm^3
• Polarizability: 28.720243 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds