4-benzyl-1,4-diazepane-1-carboximidamide

• ChemBase ID: 309822
• Molecular Formular: C13H20N4
• Molecular Mass: 232.3247
• Monoisotopic Mass: 232.16879666
• SMILES: C(=N)(N1CCN(Cc2ccccc2)CCC1)N
• Canonical SMILES: NC(=N)N1CCCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H20N4/c14-13(15)17-8-4-7-16(9-10-17)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H3,14,15)
• InChIKey: MEJIWJKUZRWOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1,4-diazepane-1-carboximidamide
• IUPAC Traditional name: 4-benzyl-1,4-diazepane-1-carboximidamide
• Synonyms: 4-benzyl-1,4-diazepane-1-carboximidamide

Database IDs

• MDL Number: MFCD22575203

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.043379
• LogD (pH = 7.4): -2.2699413
• Log P: 0.9342989
• Molar Refractivity: 81.4562 cm^3
• Polarizability: 27.02029 Å^3
• Polar Surface Area: 56.35 Å^2