N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylprop-2-enamide hydrochloride

• ChemBase ID: 112109
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: Cl.O=C(NCCc1c[nH]cn1)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCCc1c[nH]cn1.Cl
• InChI: InChI=1S/C14H15N3O.ClH/c18-14(7-6-12-4-2-1-3-5-12)16-9-8-13-10-15-11-17-13;/h1-7,10-11H,8-9H2,(H,15,17)(H,16,18);1H
• InChIKey: UXBTVORDABUOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylprop-2-enamide hydrochloride
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylprop-2-enamide hydrochloride
• Synonyms: CINNAMOYL HISTAMINE HYDROCHLORIDE

Database IDs

• PubChem SID: 162106613
• PubChem CID: 54606464

CALCULATED PROPERTIES

• Acid pKa: 13.100799
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6881874
• LogD (pH = 7.4): 1.4252807
• Log P: 1.4773074
• Molar Refractivity: 71.5234 cm^3
• Polarizability: 26.983347 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222592

MP Biomedicals Rare Chemical collection