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

• ChemBase ID: 191852
• Molecular Formular: C16H22ClN3O3
• Molecular Mass: 339.81718
• Monoisotopic Mass: 339.13496926
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)CC)C(=O)NCCN(C)C.Cl
• Canonical SMILES: CCn1c(=O)c(C(=O)NCCN(C)C)c(c2c1cccc2)O.Cl
• InChI: InChI=1S/C16H21N3O3.ClH/c1-4-19-12-8-6-5-7-11(12)14(20)13(16(19)22)15(21)17-9-10-18(2)3;/h5-8,20H,4,9-10H2,1-3H3,(H,17,21);1H
• InChIKey: YFBNJNUQQAZPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247762
• PubChem CID: 54736678

CALCULATED PROPERTIES

• Acid pKa: 6.515235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6132412
• LogD (pH = 7.4): -1.7040085
• Log P: -1.7423244
• Molar Refractivity: 85.8483 cm^3
• Polarizability: 32.393787 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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