4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide

C22H23BrN2O2 — CID 56663284

IUPAC4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide
SMILESC/C(=C(/NC(=O)c1ccc(Br)cc1)C(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C22H23BrN2O2/c1-16(17-8-4-2-5-9-17)20(22(27)25-14-6-3-7-15-25)24-21(26)18-10-12-19(23)13-11-18/h2,4-5,8-13H,3,6-7,14-15H2,1H3,(H,24,26)/b20-16-
InChIKeyRVOGOBANHQEZPY-SILNSSARSA-N
MW427.34 g/mol
LogP4.62
Rot. Bonds4

About 4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide

4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide (PubChem CID 56663284) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide
PubChem CID56663284
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC Name4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide
SMILESC/C(=C(/NC(=O)c1ccc(Br)cc1)C(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C22H23BrN2O2/c1-16(17-8-4-2-5-9-17)20(22(27)25-14-6-3-7-15-25)24-21(26)18-10-12-19(23)13-11-18/h2,4-5,8-13H,3,6-7,14-15H2,1H3,(H,24,26)/b20-16-
InChIKeyRVOGOBANHQEZPY-SILNSSARSA-N
XLogP4.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide (CID 56663284) is 4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide is C/C(=C(/NC(=O)c1ccc(Br)cc1)C(=O)N1CCCCC1)c1ccccc1.
What is the InChIKey of 4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide?
The InChIKey is RVOGOBANHQEZPY-SILNSSARSA-N. The full InChI is InChI=1S/C22H23BrN2O2/c1-16(17-8-4-2-5-9-17)20(22(27)25-14-6-3-7-15-25)24-21(26)18-10-12-19(23)13-11-18/h2,4-5,8-13H,3,6-7,14-15H2,1H3,(H,24,26)/b20-16-.
What are the key properties of 4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide?
4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide has a molecular weight of 427.34 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide is sourced from PubChem (CID 56663284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).