4-amino-5-chloro-2-methoxy-N-(3-methoxypiperidin-4-yl)benzamide hydrochloride

• ChemBase ID: 804956
• Molecular Formular: C14H21Cl2N3O3
• Molecular Mass: 350.24084
• Monoisotopic Mass: 349.09599691
• SMILES: Cl.c1(c(cc(c(c1)Cl)N)OC)C(=O)NC1CCNCC1OC
• Canonical SMILES: COC1CNCCC1NC(=O)c1cc(Cl)c(cc1OC)N.Cl
• InChI: InChI=1S/C14H20ClN3O3.ClH/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2;/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19);1H
• InChIKey: AHDLDHRUBZVPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-chloro-2-methoxy-N-(3-methoxypiperidin-4-yl)benzamide hydrochloride
• IUPAC Traditional name: 4-amino-5-chloro-2-methoxy-N-(3-methoxypiperidin-4-yl)benzamide hydrochloride
• Synonyms: CIS-4-AMINO-5-CHLORO-2-METHOXY-N-(3-METHOXY-PIPERIDIN-4-YL)-BENZAMIDE HYDROCHLORIDE

Database IDs

• CAS Number: 221180-26-3

CALCULATED PROPERTIES

• Acid pKa: 14.575685
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8786833
• LogD (pH = 7.4): -1.6432239
• Log P: 0.26159963
• Molar Refractivity: 82.0062 cm^3
• Polarizability: 31.289505 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%