N-[2-(morpholin-4-yl)ethyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 280951
• Molecular Formular: C10H16N4O2
• Molecular Mass: 224.25964
• Monoisotopic Mass: 224.12732577
• SMILES: n1(C(=O)NCCN2CCOCC2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCCN1CCOCC1
• InChI: InChI=1S/C10H16N4O2/c15-10(14-4-1-11-9-14)12-2-3-13-5-7-16-8-6-13/h1,4,9H,2-3,5-8H2,(H,12,15)
• InChIKey: SKMLXEIHEBDTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]imidazole-1-carboxamide
• Synonyms: N-(2-morpholin-4-ylethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099690
• PubChem SID: 180666482
• PubChem CID: 39871181

CALCULATED PROPERTIES

• Acid pKa: 15.3055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6758122
• LogD (pH = 7.4): -1.148456
• Log P: -1.1351405
• Molar Refractivity: 58.9501 cm^3
• Polarizability: 22.749697 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.989

Product Information

• Purity: 95%