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

C21H20Br2N2O2 — CID 3002806

IUPAC4-bromo-N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H20Br2N2O2/c22-17-11-9-16(10-12-17)20(26)24-19(18(23)15-7-3-1-4-8-15)21(27)25-13-5-2-6-14-25/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+
InChIKeyIQYNOUCSSQAXHF-VHEBQXMUSA-N
MW492.21 g/mol
LogP4.96
Rot. Bonds4

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

4-bromo-N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide (PubChem CID 3002806) has the molecular formula C21H20Br2N2O2 and a molecular weight of 492.21 g/mol. Its IUPAC name is 4-bromo-N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide
PubChem CID3002806
Molecular FormulaC21H20Br2N2O2
Molecular Weight492.21 g/mol
Exact Mass489.99
IUPAC Name4-bromo-N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H20Br2N2O2/c22-17-11-9-16(10-12-17)20(26)24-19(18(23)15-7-3-1-4-8-15)21(27)25-13-5-2-6-14-25/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+
InChIKeyIQYNOUCSSQAXHF-VHEBQXMUSA-N
XLogP4.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.21
LogP ≤ 54.96
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-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide (CID 3002806) is 4-bromo-N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide is O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The InChIKey is IQYNOUCSSQAXHF-VHEBQXMUSA-N. The full InChI is InChI=1S/C21H20Br2N2O2/c22-17-11-9-16(10-12-17)20(26)24-19(18(23)15-7-3-1-4-8-15)21(27)25-13-5-2-6-14-25/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+.
What are the key properties of 4-bromo-N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
4-bromo-N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide has a molecular weight of 492.21 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3002806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).