3-[(4-ethylpiperazin-1-yl)methyl]benzene-1-carboximidamide trihydrochloride

• ChemBase ID: 264458
• Molecular Formular: C14H25Cl3N4
• Molecular Mass: 355.7341
• Monoisotopic Mass: 354.11447986
• SMILES: C(=N)(c1cc(CN2CCN(CC2)CC)ccc1)N.Cl.Cl.Cl
• Canonical SMILES: CCN1CCN(CC1)Cc1cccc(c1)C(=N)N.Cl.Cl.Cl
• InChI: InChI=1S/C14H22N4.3ClH/c1-2-17-6-8-18(9-7-17)11-12-4-3-5-13(10-12)14(15)16;;;/h3-5,10H,2,6-9,11H2,1H3,(H3,15,16);3*1H
• InChIKey: PIUDAEVTJUPTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethylpiperazin-1-yl)methyl]benzene-1-carboximidamide trihydrochloride
• IUPAC Traditional name: 3-[(4-ethylpiperazin-1-yl)methyl]benzenecarboximidamide trihydrochloride
• Synonyms: 3-[(4-ethylpiperazin-1-yl)methyl]benzene-1-carboximidamide trihydrochloride

Database IDs

• MDL Number: MFCD13368223
• PubChem SID: 164320368
• PubChem CID: 47002209

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.182646
• LogD (pH = 7.4): -2.408736
• Log P: 1.0390385
• Molar Refractivity: 87.0719 cm^3
• Polarizability: 29.251057 Å^3
• Polar Surface Area: 56.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%