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

C21H20BrN3O4 — CID 1100517

IUPACN-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20BrN3O4/c22-17-8-4-15(5-9-17)14-19(21(27)24-12-2-1-3-13-24)23-20(26)16-6-10-18(11-7-16)25(28)29/h4-11,14H,1-3,12-13H2,(H,23,26)/b19-14+
InChIKeyVGHUUCQKUKWJAV-XMHGGMMESA-N
MW458.31 g/mol
LogP4.14
Rot. Bonds5

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

N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 1100517) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID1100517
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC NameN-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20BrN3O4/c22-17-8-4-15(5-9-17)14-19(21(27)24-12-2-1-3-13-24)23-20(26)16-6-10-18(11-7-16)25(28)29/h4-11,14H,1-3,12-13H2,(H,23,26)/b19-14+
InChIKeyVGHUUCQKUKWJAV-XMHGGMMESA-N
XLogP4.14
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 ≤ 54.14
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-[1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104315
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 5440631
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 24789734
N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104323
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2921601
4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1015750
4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2063516
N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7405920
3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875707
N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide
CID 1042800
2-chloro-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5337304
N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide
CID 154607874

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide (CID 1100517) is N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide is O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is VGHUUCQKUKWJAV-XMHGGMMESA-N. The full InChI is InChI=1S/C21H20BrN3O4/c22-17-8-4-15(5-9-17)14-19(21(27)24-12-2-1-3-13-24)23-20(26)16-6-10-18(11-7-16)25(28)29/h4-11,14H,1-3,12-13H2,(H,23,26)/b19-14+.
What are the key properties of N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 458.31 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 1100517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).