N-(3-methylphenyl)piperazine-1-carboxamide

• ChemBase ID: 268460
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(N1CCNCC1)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1CCNCC1
• InChI: InChI=1S/C12H17N3O/c1-10-3-2-4-11(9-10)14-12(16)15-7-5-13-6-8-15/h2-4,9,13H,5-8H2,1H3,(H,14,16)
• InChIKey: OAKPDRKCDSFKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-methylphenyl)piperazine-1-carboxamide
• Synonyms: N-(3-methylphenyl)piperazine-1-carboxamide

Database IDs

• MDL Number: MFCD08442471
• PubChem SID: 164324370
• PubChem CID: 16769291

CALCULATED PROPERTIES

• Acid pKa: 13.414812
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.96900445
• LogD (pH = 7.4): 0.74437255
• Log P: 1.3022559
• Molar Refractivity: 65.1877 cm^3
• Polarizability: 24.427958 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.292

Product Information

• Purity: 95%