2-(1,4-diazepan-1-yl)-N,N-diethylacetamide

• ChemBase ID: 254974
• Molecular Formular: C11H23N3O
• Molecular Mass: 213.31982
• Monoisotopic Mass: 213.18411237
• SMILES: C(=O)(CN1CCCNCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)CN1CCNCCC1)CC
• InChI: InChI=1S/C11H23N3O/c1-3-14(4-2)11(15)10-13-8-5-6-12-7-9-13/h12H,3-10H2,1-2H3
• InChIKey: KNSOGHWWRSGODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050136
• PubChem SID: 164310884
• PubChem CID: 13270105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.294988
• LogD (pH = 7.4): -2.7435298
• Log P: -0.45379043
• Molar Refractivity: 62.8063 cm^3
• Polarizability: 24.521858 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.679

Product Information

• Purity: 95%