N-(2-methoxyphenyl)piperazine-1-carboxamide

• ChemBase ID: 30684
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: C(=O)(Nc1c(OC)cccc1)N1CCNCC1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCNCC1
• InChI: InChI=1S/C12H17N3O2/c1-17-11-5-3-2-4-10(11)14-12(16)15-8-6-13-7-9-15/h2-5,13H,6-9H2,1H3,(H,14,16)
• InChIKey: KNHZEKUNXNECCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(2-methoxyphenyl)piperazine-1-carboxamide
• Synonyms: Piperazine-1-carboxylic acid (2-methoxy-phenyl)-amide

Database IDs

• MDL Number: MFCD06011058
• PubChem SID: 160993991
• PubChem CID: 1132874

CALCULATED PROPERTIES

• Acid pKa: 11.874861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6400961
• LogD (pH = 7.4): 0.073266886
• Log P: 0.6311632
• Molar Refractivity: 66.6097 cm^3
• Polarizability: 25.189474 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false