N-benzyl-N-methylpiperazine-1-carboxamide hydrochloride

• ChemBase ID: 259455
• Molecular Formular: C13H20ClN3O
• Molecular Mass: 269.7704
• Monoisotopic Mass: 269.12948996
• SMILES: C(=O)(N(Cc1ccccc1)C)N1CCNCC1.Cl
• Canonical SMILES: CN(C(=O)N1CCNCC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H19N3O.ClH/c1-15(11-12-5-3-2-4-6-12)13(17)16-9-7-14-8-10-16;/h2-6,14H,7-11H2,1H3;1H
• InChIKey: RETVBJGYIOMAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methylpiperazine-1-carboxamide hydrochloride
• IUPAC Traditional name: N-benzyl-N-methylpiperazine-1-carboxamide hydrochloride
• Synonyms: N-benzyl-N-methylpiperazine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD11858057
• PubChem SID: 164315365
• PubChem CID: 42940671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5518498
• LogD (pH = 7.4): 0.16152848
• Log P: 0.7194152
• Molar Refractivity: 68.0974 cm^3
• Polarizability: 26.35749 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.89

Product Information

• Purity: 95%