N-[3-(dimethylamino)propyl]-2-acetamidobenzamide hydrochloride

• ChemBase ID: 122687
• Molecular Formular: C14H22ClN3O2
• Molecular Mass: 299.79638
• Monoisotopic Mass: 299.14005464
• SMILES: c1(c(NC(=O)C)cccc1)C(=O)NCCCN(C)C.Cl
• Canonical SMILES: CN(CCCNC(=O)c1ccccc1NC(=O)C)C.Cl
• InChI: InChI=1S/C14H21N3O2.ClH/c1-11(18)16-13-8-5-4-7-12(13)14(19)15-9-6-10-17(2)3;/h4-5,7-8H,6,9-10H2,1-3H3,(H,15,19)(H,16,18);1H
• InChIKey: NEIXLUKDTBTBAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-2-acetamidobenzamide hydrochloride
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-2-acetamidobenzamide hydrochloride
• Synonyms: 2-acetamido-N-(3-(dimethylamino)propyl)benzamide hydrochloride

Database IDs

• PubChem SID: 162217040
• PubChem CID: 51051874

CALCULATED PROPERTIES

• Acid pKa: 12.770378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.309972
• LogD (pH = 7.4): -0.87876815
• Log P: 1.0138768
• Molar Refractivity: 77.7806 cm^3
• Polarizability: 28.775436 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl