4-(4-methoxyphenyl)-N-methylpiperazine-2-carboxamide

• ChemBase ID: 62708
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: C1(C(=O)NC)CN(c2ccc(cc2)OC)CCN1
• Canonical SMILES: CNC(=O)C1NCCN(C1)c1ccc(cc1)OC
• InChI: InChI=1S/C13H19N3O2/c1-14-13(17)12-9-16(8-7-15-12)10-3-5-11(18-2)6-4-10/h3-6,12,15H,7-9H2,1-2H3,(H,14,17)
• InChIKey: MTNLUCLVIKZFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-N-methylpiperazine-2-carboxamide
• IUPAC Traditional name: 4-(4-methoxyphenyl)-N-methylpiperazine-2-carboxamide
• Synonyms: 4-(4-Methoxy-phenyl)-piperazine-2-carboxylic acid methylamide

Database IDs

• MDL Number: MFCD18381527
• PubChem SID: 162028447
• PubChem CID: 66509712

CALCULATED PROPERTIES

• Acid pKa: 15.403132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4223604
• LogD (pH = 7.4): 0.17706445
• Log P: 0.4943631
• Molar Refractivity: 70.254 cm^3
• Polarizability: 27.042408 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false