N-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide

C22H23BrN2O2 — CID 3002796

IUPACN-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESCc1ccccc1/C(Br)=C(\NC(=O)c1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C22H23BrN2O2/c1-16-10-6-7-13-18(16)19(23)20(22(27)25-14-8-3-9-15-25)24-21(26)17-11-4-2-5-12-17/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,24,26)/b20-19+
InChIKeyXEKFJRJIBATNSW-FMQUCBEESA-N
MW427.34 g/mol
LogP4.50
Rot. Bonds4

About N-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide

N-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide (PubChem CID 3002796) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is N-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
PubChem CID3002796
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC NameN-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESCc1ccccc1/C(Br)=C(\NC(=O)c1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C22H23BrN2O2/c1-16-10-6-7-13-18(16)19(23)20(22(27)25-14-8-3-9-15-25)24-21(26)17-11-4-2-5-12-17/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,24,26)/b20-19+
InChIKeyXEKFJRJIBATNSW-FMQUCBEESA-N
XLogP4.50
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 ≤ 54.50
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 N-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide (CID 3002796) is N-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide is Cc1ccccc1/C(Br)=C(\NC(=O)c1ccccc1)C(=O)N1CCCCC1.
What is the InChIKey of N-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The InChIKey is XEKFJRJIBATNSW-FMQUCBEESA-N. The full InChI is InChI=1S/C22H23BrN2O2/c1-16-10-6-7-13-18(16)19(23)20(22(27)25-14-8-3-9-15-25)24-21(26)17-11-4-2-5-12-17/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,24,26)/b20-19+.
What are the key properties of N-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
N-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide has a molecular weight of 427.34 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3002796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).