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

C21H20BrN3O4 — CID 3002807

IUPACN-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20BrN3O4/c22-18(15-7-3-1-4-8-15)19(21(27)24-13-5-2-6-14-24)23-20(26)16-9-11-17(12-10-16)25(28)29/h1,3-4,7-12H,2,5-6,13-14H2,(H,23,26)/b19-18+
InChIKeyVIBSVCIXZPIZJS-VHEBQXMUSA-N
MW458.31 g/mol
LogP4.10
Rot. Bonds5

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

N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 3002807) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID3002807
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC NameN-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20BrN3O4/c22-18(15-7-3-1-4-8-15)19(21(27)24-13-5-2-6-14-24)23-20(26)16-9-11-17(12-10-16)25(28)29/h1,3-4,7-12H,2,5-6,13-14H2,(H,23,26)/b19-18+
InChIKeyVIBSVCIXZPIZJS-VHEBQXMUSA-N
XLogP4.10
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 156597761
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 5440631
N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 56659821
2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 56683614
N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104323
N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3002797
4-nitro-N'-(2-oxo-2-pyrrolidin-1-ylacetyl)benzohydrazide
CID 17386597
N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 1100517
N-[(Z)-1-chloro-1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 56676967
N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide
CID 56673650
1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea
CID 10098145
N-[1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104315

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide (CID 3002807) is N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide is O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is VIBSVCIXZPIZJS-VHEBQXMUSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c22-18(15-7-3-1-4-8-15)19(21(27)24-13-5-2-6-14-24)23-20(26)16-9-11-17(12-10-16)25(28)29/h1,3-4,7-12H,2,5-6,13-14H2,(H,23,26)/b19-18+.
What are the key properties of N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 458.31 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 3002807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).