3-(4-benzylpiperazin-1-yl)-N'-hydroxypropanimidamide

• ChemBase ID: 272088
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: N1(Cc2ccccc2)CCN(CC/C(=N/O)/N)CC1
• Canonical SMILES: O/N=C(/CCN1CCN(CC1)Cc1ccccc1)\N
• InChI: InChI=1S/C14H22N4O/c15-14(16-19)6-7-17-8-10-18(11-9-17)12-13-4-2-1-3-5-13/h1-5,19H,6-12H2,(H2,15,16)
• InChIKey: PQYIKYZLHCEQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzylpiperazin-1-yl)-N'-hydroxypropanimidamide
• IUPAC Traditional name: 3-(4-benzylpiperazin-1-yl)-N'-hydroxypropanimidamide
• Synonyms: 3-(4-benzylpiperazin-1-yl)-N'-hydroxypropanimidamide

Database IDs

• MDL Number: MFCD09931456
• PubChem SID: 164327998
• PubChem CID: 24693062

CALCULATED PROPERTIES

• Acid pKa: 11.896873
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.469681
• LogD (pH = 7.4): -0.35177925
• Log P: 0.73646206
• Molar Refractivity: 77.2008 cm^3
• Polarizability: 29.93927 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.147

Product Information

• Purity: 95%