ethyl 4-(2-aminobenzoyl)piperazine-1-carboxylate

• ChemBase ID: 57943
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: C(=O)(c1c(N)cccc1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccccc1N
• InChI: InChI=1S/C14H19N3O3/c1-2-20-14(19)17-9-7-16(8-10-17)13(18)11-5-3-4-6-12(11)15/h3-6H,2,7-10,15H2,1H3
• InChIKey: REPXBYRMAGIWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-aminobenzoyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-aminobenzoyl)piperazine-1-carboxylate
• Synonyms: Ethyl 4-(2-aminobenzoyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD08361911
• PubChem SID: 162062706
• PubChem CID: 16394992

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1417524
• LogD (pH = 7.4): 1.1424168
• Log P: 1.1424253
• Molar Refractivity: 76.3237 cm^3
• Polarizability: 28.40295 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false