N-(2-hydroxyethyl)-2-[(3-methylphenyl)formamido]acetamide

• ChemBase ID: 41284
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(NCC(=O)NCCO)c1cc(ccc1)C
• Canonical SMILES: OCCNC(=O)CNC(=O)c1cccc(c1)C
• InChI: InChI=1S/C12H16N2O3/c1-9-3-2-4-10(7-9)12(17)14-8-11(16)13-5-6-15/h2-4,7,15H,5-6,8H2,1H3,(H,13,16)(H,14,17)
• InChIKey: NCPXTDOSHQTQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-[(3-methylphenyl)formamido]acetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-[(3-methylphenyl)formamido]acetamide
• Synonyms: N-{2-[(2-Hydroxyethyl)amino]-2-oxoethyl}-3-methylbenzenecarboxamide

Database IDs

• MDL Number: MFCD00140963
• PubChem SID: 162046047
• PubChem CID: 2763880

CALCULATED PROPERTIES

• Acid pKa: 14.735071
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.23440178
• LogD (pH = 7.4): -0.2344017
• Log P: -0.23440169
• Molar Refractivity: 64.1701 cm^3
• Polarizability: 24.15165 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 112 °C; 109-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%