4-[2-(4-benzylpiperazin-1-yl)ethoxy]benzohydrazide

• ChemBase ID: 44127
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(c1ccc(cc1)OCCN1CCN(Cc2ccccc2)CC1)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)OCCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c21-22-20(25)18-6-8-19(9-7-18)26-15-14-23-10-12-24(13-11-23)16-17-4-2-1-3-5-17/h1-9H,10-16,21H2,(H,22,25)
• InChIKey: ZDQDJHRVHLTWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-benzylpiperazin-1-yl)ethoxy]benzohydrazide
• IUPAC Traditional name: 4-[2-(4-benzylpiperazin-1-yl)ethoxy]benzohydrazide
• Synonyms: 4-[2-(4-benzylpiperazino)ethoxy]benzenecarbohydrazide; 4-[2-(4-Benzylpiperazino)ethoxy]-benzenecarbohydrazide

Database IDs

• MDL Number: MFCD09027116
• PubChem SID: 162048890
• PubChem CID: 18526260

CALCULATED PROPERTIES

• Acid pKa: 14.504795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.68079907
• LogD (pH = 7.4): 1.0946968
• Log P: 1.9599763
• Molar Refractivity: 104.7655 cm^3
• Polarizability: 40.071335 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%