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

• ChemBase ID: 122685
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: c1(c(NC(=O)c2occc2)cccc1)C(=O)NCCCN(C)C.Cl
• Canonical SMILES: CN(CCCNC(=O)c1ccccc1NC(=O)c1ccco1)C.Cl
• InChI: InChI=1S/C17H21N3O3.ClH/c1-20(2)11-6-10-18-16(21)13-7-3-4-8-14(13)19-17(22)15-9-5-12-23-15;/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,18,21)(H,19,22);1H
• InChIKey: DKUNZCFTPBSFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217038
• PubChem CID: 51051872

CALCULATED PROPERTIES

• Acid pKa: 8.860683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3906937
• LogD (pH = 7.4): 0.040973134
• Log P: 1.2132107
• Molar Refractivity: 90.842 cm^3
• Polarizability: 33.38659 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl