N-[(2E)-4-[4-(4-bromobenzoyl)phenoxy]but-2-en-1-yl]-N-methylcyclopropanamine

• ChemBase ID: 6070
• Molecular Formular: C21H22BrNO2
• Molecular Mass: 400.30888
• Monoisotopic Mass: 399.08339095
• SMILES: c1(C(=O)c2ccc(cc2)OC/C=C/CN(C)C2CC2)ccc(Br)cc1
• Canonical SMILES: CN(C1CC1)C/C=C/COc1ccc(cc1)C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+
• InChIKey: JAZMZJDLZUDIDG-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2E)-4-[4-(4-bromobenzoyl)phenoxy]but-2-en-1-yl]-N-methylcyclopropanamine
• IUPAC Traditional name: N-[(2E)-4-[4-(4-bromobenzoyl)phenoxy]but-2-en-1-yl]-N-methylcyclopropanamine
• Synonyms: (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE

Database IDs

• PubChem SID: 160969495; 99444929
• PubChem CID: 445987

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.866828
• LogD (pH = 7.4): 3.4716344
• Log P: 5.0551047
• Molar Refractivity: 106.2684 cm^3
• Polarizability: 40.607323 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.38
• LOG S: -5.65
• Solubility (Water): 8.96e-04 g/l

DETAILS

DrugBank - DB08458

Drug information: experimental