ethyl 3-amino-4-(4-benzoylpiperazin-1-yl)benzoate

• ChemBase ID: 122122
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(N1CCN(c2c(cc(C(=O)OCC)cc2)N)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-2-26-20(25)16-8-9-18(17(21)14-16)22-10-12-23(13-11-22)19(24)15-6-4-3-5-7-15/h3-9,14H,2,10-13,21H2,1H3
• InChIKey: DWYUGKVSQAOHLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(4-benzoylpiperazin-1-yl)benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(4-benzoylpiperazin-1-yl)benzoate
• Synonyms: ethyl 3-amino-4-(4-benzoylpiperazin-1-yl)benzoate

Database IDs

• PubChem SID: 162216475
• PubChem CID: 4714546

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5403903
• LogD (pH = 7.4): 2.5408313
• Log P: 2.540837
• Molar Refractivity: 102.9527 cm^3
• Polarizability: 37.93624 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true