2-[(carbamoylmethyl)amino]benzamide

• ChemBase ID: 253694
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: c1(C(=O)N)c(NCC(=O)N)cccc1
• Canonical SMILES: NC(=O)CNc1ccccc1C(=O)N
• InChI: InChI=1S/C9H11N3O2/c10-8(13)5-12-7-4-2-1-3-6(7)9(11)14/h1-4,12H,5H2,(H2,10,13)(H2,11,14)
• InChIKey: LCRNYYGNGXAXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carbamoylmethyl)amino]benzamide
• IUPAC Traditional name: 2-[(carbamoylmethyl)amino]benzamide
• Synonyms: 2-[(2-amino-2-oxoethyl)amino]benzamide

Database IDs

• MDL Number: MFCD09396753
• PubChem SID: 164309604
• PubChem CID: 22110118

CALCULATED PROPERTIES

• Acid pKa: 14.0559845
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3822952
• LogD (pH = 7.4): -0.38229513
• Log P: -0.38229507
• Molar Refractivity: 53.237 cm^3
• Polarizability: 19.231968 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.471

Product Information

• Purity: 95%