4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one

• ChemBase ID: 310352
• Molecular Formular: C9H19N3O
• Molecular Mass: 185.26666
• Monoisotopic Mass: 185.15281224
• SMILES: N1(C(=O)CCNCC1)CCN(C)C
• Canonical SMILES: CN(CCN1CCNCCC1=O)C
• InChI: InChI=1S/C9H19N3O/c1-11(2)7-8-12-6-5-10-4-3-9(12)13/h10H,3-8H2,1-2H3
• InChIKey: NEYJQNBUBDIATQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one
• Synonyms: 4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one

Database IDs

• CAS Number: 661470-47-9
• MDL Number: MFCD03160593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.4006457
• LogD (pH = 7.4): -2.9132638
• Log P: -0.99035335
• Molar Refractivity: 53.1431 cm^3
• Polarizability: 20.839008 Å^3
• Polar Surface Area: 35.58 Å^2