1-{2-[benzyl(methyl)amino]acetyl}-3-ethylurea

• ChemBase ID: 261492
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N(C(=O)NCC)C(=O)CN(Cc1ccccc1)C
• Canonical SMILES: CCNC(=O)NC(=O)CN(Cc1ccccc1)C
• InChI: InChI=1S/C13H19N3O2/c1-3-14-13(18)15-12(17)10-16(2)9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H2,14,15,17,18)
• InChIKey: LKQHDGWEUIDOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[benzyl(methyl)amino]acetyl}-3-ethylurea
• IUPAC Traditional name: 1-{2-[benzyl(methyl)amino]acetyl}-3-ethylurea
• Synonyms: 1-{2-[benzyl(methyl)amino]acetyl}-3-ethylurea

Database IDs

• MDL Number: MFCD12912901
• PubChem SID: 164317402
• PubChem CID: 8900799

CALCULATED PROPERTIES

• Acid pKa: 11.59856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0374718
• LogD (pH = 7.4): 0.5385486
• Log P: 0.82123005
• Molar Refractivity: 70.3954 cm^3
• Polarizability: 27.160727 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.011

Product Information

• Purity: 95%