N-[2-(dimethylamino)ethyl]-2-acetamidobenzamide hydrochloride

• ChemBase ID: 122682
• Molecular Formular: C13H20ClN3O2
• Molecular Mass: 285.7698
• Monoisotopic Mass: 285.12440458
• SMILES: c1(c(NC(=O)C)cccc1)C(=O)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNC(=O)c1ccccc1NC(=O)C)C.Cl
• InChI: InChI=1S/C13H19N3O2.ClH/c1-10(17)15-12-7-5-4-6-11(12)13(18)14-8-9-16(2)3;/h4-7H,8-9H2,1-3H3,(H,14,18)(H,15,17);1H
• InChIKey: UYXXAIUNSXFRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217035
• PubChem CID: 45371395

CALCULATED PROPERTIES

• Acid pKa: 12.769702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9338613
• LogD (pH = 7.4): -0.18528636
• Log P: 0.9539171
• Molar Refractivity: 72.9152 cm^3
• Polarizability: 26.93619 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl