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

• ChemBase ID: 122681
• Molecular Formular: C16H20ClN3O3
• Molecular Mass: 337.8013
• Monoisotopic Mass: 337.1193192
• SMILES: c1(c(NC(=O)c2occc2)cccc1)C(=O)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNC(=O)c1ccccc1NC(=O)c1ccco1)C.Cl
• InChI: InChI=1S/C16H19N3O3.ClH/c1-19(2)10-9-17-15(20)12-6-3-4-7-13(12)18-16(21)14-8-5-11-22-14;/h3-8,11H,9-10H2,1-2H3,(H,17,20)(H,18,21);1H
• InChIKey: XXZGXEOOSKJPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217034
• PubChem CID: 45371271

CALCULATED PROPERTIES

• Acid pKa: 9.165736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.017726
• LogD (pH = 7.4): 0.7225674
• Log P: 1.4947766
• Molar Refractivity: 85.9766 cm^3
• Polarizability: 31.549658 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl