2-chloro-N-ethyl-N-[(ethylcarbamoyl)methyl]acetamide

• ChemBase ID: 251546
• Molecular Formular: C8H15ClN2O2
• Molecular Mass: 206.6699
• Monoisotopic Mass: 206.08220541
• SMILES: C(=O)(N(CC(=O)NCC)CC)CCl
• Canonical SMILES: CCNC(=O)CN(C(=O)CCl)CC
• InChI: InChI=1S/C8H15ClN2O2/c1-3-10-7(12)6-11(4-2)8(13)5-9/h3-6H2,1-2H3,(H,10,12)
• InChIKey: HJFZTBLFWRBMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-N-[(ethylcarbamoyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-ethyl-N-[(ethylcarbamoyl)methyl]acetamide
• Synonyms: 2-chloro-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]acetamide

Database IDs

• MDL Number: MFCD08691088
• PubChem SID: 164307456
• PubChem CID: 16226896

CALCULATED PROPERTIES

• Acid pKa: 14.855279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4372597
• LogD (pH = 7.4): -0.43725973
• Log P: -0.4372597
• Molar Refractivity: 51.3132 cm^3
• Polarizability: 19.79935 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 0.456

Product Information

• Purity: 95%