4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-[(3-oxobutan-2-yl)oxy]benzamide

• ChemBase ID: 126039
• Molecular Formular: C17H26ClN3O3
• Molecular Mass: 355.85964
• Monoisotopic Mass: 355.16626939
• SMILES: Clc1cc(c(OC(C(=O)C)C)cc1N)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1cc(Cl)c(cc1OC(C(=O)C)C)N)CC
• InChI: InChI=1S/C17H26ClN3O3/c1-5-21(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)24-12(4)11(3)22/h9-10,12H,5-8,19H2,1-4H3,(H,20,23)
• InChIKey: ZYOJXUNLLOBURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-[(3-oxobutan-2-yl)oxy]benzamide
• IUPAC Traditional name: batanopride
• Synonyms: Batanopride

Database IDs

• CAS Number: 102670-46-2
• PubChem SID: 162220380
• PubChem CID: 59692
• CHEMBL: 38594
• Chemspider ID: 53849
• Unique Ingredient Identifier: 1AT99K728N
• Wikipedia Title: Batanopride

CALCULATED PROPERTIES

• Acid pKa: 14.455728
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9849309
• LogD (pH = 7.4): 0.7837409
• Log P: 1.7736431
• Molar Refractivity: 97.6474 cm^3
• Polarizability: 36.89095 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled