N-tert-butyl-2-(1,4-diazepan-1-yl)acetamide

• ChemBase ID: 250323
• Molecular Formular: C11H23N3O
• Molecular Mass: 213.31982
• Monoisotopic Mass: 213.18411237
• SMILES: C(=O)(NC(C)(C)C)CN1CCCNCC1
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCNCCC1
• InChI: InChI=1S/C11H23N3O/c1-11(2,3)13-10(15)9-14-7-4-5-12-6-8-14/h12H,4-9H2,1-3H3,(H,13,15)
• InChIKey: GTBSIJYCDGZHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-(1,4-diazepan-1-yl)acetamide
• IUPAC Traditional name: N-tert-butyl-2-(1,4-diazepan-1-yl)acetamide
• Synonyms: N-(tert-butyl)-2-(1,4-diazepan-1-yl)acetamide

Database IDs

• MDL Number: MFCD07345655
• PubChem SID: 164306233
• PubChem CID: 7130918

CALCULATED PROPERTIES

• Acid pKa: 15.909725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0506196
• LogD (pH = 7.4): -2.6152081
• Log P: -0.33712274
• Molar Refractivity: 62.218 cm^3
• Polarizability: 24.521858 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.428

Product Information

• Purity: 95%