(Z)-2-(4-benzylpiperazin-1-yl)-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 49134
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(c(N2CCN(Cc3ccccc3)CC2)cccc1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccccc1N1CCN(CC1)Cc1ccccc1)\N
• InChI: InChI=1S/C18H22N4O/c19-18(20-23)16-8-4-5-9-17(16)22-12-10-21(11-13-22)14-15-6-2-1-3-7-15/h1-9,23H,10-14H2,(H2,19,20)
• InChIKey: NYQXMIAVTHQJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(4-benzylpiperazin-1-yl)-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-2-(4-benzylpiperazin-1-yl)-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 2-(4-Benzyl-1-piperazinyl)-N'-hydroxybenzenecarboximidamide

Database IDs

• MDL Number: MFCD13562323
• PubChem SID: 162053897
• PubChem CID: 56832015

CALCULATED PROPERTIES

• Acid pKa: 10.239645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.028311392
• LogD (pH = 7.4): 1.8746886
• Log P: 2.5701692
• Molar Refractivity: 94.1715 cm^3
• Polarizability: 35.455494 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false