3-{[2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 14947
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: c1(c(NC(=O)CCC(=O)O)cccc1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccccc1NC(=O)CCC(=O)O
• InChI: InChI=1S/C16H23N3O3/c1-2-18-9-11-19(12-10-18)14-6-4-3-5-13(14)17-15(20)7-8-16(21)22/h3-6H,2,7-12H2,1H3,(H,17,20)(H,21,22)
• InChIKey: ORDFXIRSCFORSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl}propanoic acid
• Synonyms: N-[2-(4-Ethyl-piperazin-1-yl)-phenyl]-succinamic acid

Database IDs

• MDL Number: MFCD05239076
• PubChem SID: 160978254
• PubChem CID: 1096261

CALCULATED PROPERTIES

• Acid pKa: 3.9306502
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3710533
• LogD (pH = 7.4): -1.4545015
• Log P: -1.3674433
• Molar Refractivity: 87.0416 cm^3
• Polarizability: 32.403732 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false