N-(2,2-diethoxyethyl)ethanediamide

• ChemBase ID: 85057
• Molecular Formular: C8H16N2O4
• Molecular Mass: 204.22364
• Monoisotopic Mass: 204.111007
• SMILES: N(C(=O)C(=O)N)CC(OCC)OCC
• Canonical SMILES: CCOC(CNC(=O)C(=O)N)OCC
• InChI: InChI=1S/C8H16N2O4/c1-3-13-6(14-4-2)5-10-8(12)7(9)11/h6H,3-5H2,1-2H3,(H2,9,11)(H,10,12)
• InChIKey: YRIYZGZQEDRIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-diethoxyethyl)ethanediamide
• IUPAC Traditional name: N-(2,2-diethoxyethyl)ethanediamide
• Synonyms: N1-(2,2-diethoxyethyl)ethanediamide

Database IDs

• MDL Number: MFCD00275456
• PubChem SID: 162072173
• PubChem CID: 2795091

CALCULATED PROPERTIES

• Acid pKa: 12.222698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70841783
• LogD (pH = 7.4): -0.7084234
• Log P: -0.7084178
• Molar Refractivity: 49.3015 cm^3
• Polarizability: 19.39728 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true