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

C22H22BrN3O5 — CID 22148205

IUPACN-[(Z)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
SMILESCOc1ccccc1/C(Br)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1
InChIInChI=1S/C22H22BrN3O5/c1-31-18-8-4-3-7-17(18)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)15-9-11-16(12-10-15)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27)/b20-19-
InChIKeyOQIUTYABZMBBME-VXPUYCOJSA-N
MW488.34 g/mol
LogP4.11
Rot. Bonds6

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

N-[(Z)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 22148205) has the molecular formula C22H22BrN3O5 and a molecular weight of 488.34 g/mol. Its IUPAC name is N-[(Z)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID22148205
Molecular FormulaC22H22BrN3O5
Molecular Weight488.34 g/mol
Exact Mass487.07
IUPAC NameN-[(Z)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
SMILESCOc1ccccc1/C(Br)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1
InChIInChI=1S/C22H22BrN3O5/c1-31-18-8-4-3-7-17(18)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)15-9-11-16(12-10-15)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27)/b20-19-
InChIKeyOQIUTYABZMBBME-VXPUYCOJSA-N
XLogP4.11
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1e)-1-Bromo-1-(2-Methoxyphenyl)-3-Oxo-3-(Piperidin-1-Yl)prop-1-En-2-Yl]-4-Nitrobenzamide
CID 3002812
N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 726887
N-{2-[(4-methoxyphenyl)amino]-2-oxoethyl}-4-nitrobenzamide
CID 771988
1-{4-[(4-Nitrophenyl)carbonyl]piperazin-1-yl}-2-phenoxyethanone
CID 1148040
N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 2892022
N-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrobenzoyl)-4-piperidinecarboxamide
CID 2937240
1-(4-Methoxyphenyl)-4-{[1-(4-nitrobenzoyl)-4-piperidinyl]carbonyl}piperazine
CID 2939215
N-{1-[(4-methoxyphenyl)methylene]-2-morpholin-4-yl-2-oxoethyl}(4-nitrophenyl)c arboxamide
CID 5440634
N-[(E)-3-(tert-butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 5817749
N-[(E)-1-[(allylamino)carbonyl]-2-(4-methoxyphenyl)vinyl]-4-nitrobenzamide
CID 5921942
N-[(2-methoxyphenyl)methyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 7406762
N-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-4-nitro-benzamide
CID 15050920

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide (CID 22148205) is N-[(Z)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide is COc1ccccc1/C(Br)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1.
What is the InChIKey of N-[(Z)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is OQIUTYABZMBBME-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H22BrN3O5/c1-31-18-8-4-3-7-17(18)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)15-9-11-16(12-10-15)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27)/b20-19-.
What are the key properties of N-[(Z)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
N-[(Z)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 488.34 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 22148205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).