2-amino-5-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide hydrochloride

• ChemBase ID: 261095
• Molecular Formular: C14H21Cl2N3O
• Molecular Mass: 318.24204
• Monoisotopic Mass: 317.10616767
• SMILES: C(=O)(c1c(ccc(c1)Cl)N)N(C1CCN(CC1)C)C.Cl
• Canonical SMILES: CN(C(=O)c1cc(Cl)ccc1N)C1CCN(CC1)C.Cl
• InChI: InChI=1S/C14H20ClN3O.ClH/c1-17-7-5-11(6-8-17)18(2)14(19)12-9-10(15)3-4-13(12)16;/h3-4,9,11H,5-8,16H2,1-2H3;1H
• InChIKey: SIHFWVQTJWAVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide hydrochloride
• IUPAC Traditional name: 2-amino-5-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide hydrochloride
• Synonyms: 2-amino-5-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD12197284
• PubChem SID: 164317005
• PubChem CID: 45791706

CALCULATED PROPERTIES

• Acid pKa: 19.986975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1851327
• LogD (pH = 7.4): 0.55885875
• Log P: 1.7231631
• Molar Refractivity: 79.8861 cm^3
• Polarizability: 29.851406 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 - 292°C
• Hydrophobicity(logP): 0.782

Product Information

• Purity: 95%