4-methoxy-N-[2-(piperazin-1-yl)ethyl]benzamide dihydrochloride

• ChemBase ID: 272383
• Molecular Formular: C14H23Cl2N3O2
• Molecular Mass: 336.25732
• Monoisotopic Mass: 335.11673235
• SMILES: C(=O)(c1ccc(cc1)OC)NCCN1CCNCC1.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C14H21N3O2.2ClH/c1-19-13-4-2-12(3-5-13)14(18)16-8-11-17-9-6-15-7-10-17;;/h2-5,15H,6-11H2,1H3,(H,16,18);2*1H
• InChIKey: CBXCCBGXXAPDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[2-(piperazin-1-yl)ethyl]benzamide dihydrochloride
• IUPAC Traditional name: 4-methoxy-N-[2-(piperazin-1-yl)ethyl]benzamide dihydrochloride
• Synonyms: 4-methoxy-N-[2-(piperazin-1-yl)ethyl]benzamide dihydrochloride

Database IDs

• MDL Number: MFCD18380670
• PubChem SID: 164328293
• PubChem CID: 50988384

CALCULATED PROPERTIES

• Acid pKa: 15.06043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.757334
• LogD (pH = 7.4): -1.4406732
• Log P: 0.37260708
• Molar Refractivity: 75.2708 cm^3
• Polarizability: 29.049631 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.053

Product Information

• Purity: 95%