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

C22H22ClN3O5 — CID 56659821

IUPACN-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
SMILESCOc1ccccc1/C(Cl)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1
InChIInChI=1S/C22H22ClN3O5/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-
InChIKeyHAVQCFJDHQLHAN-VXPUYCOJSA-N
MW443.89 g/mol
LogP3.95
Rot. Bonds6

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

N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 56659821) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID56659821
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC NameN-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
SMILESCOc1ccccc1/C(Cl)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1
InChIInChI=1S/C22H22ClN3O5/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-
InChIKeyHAVQCFJDHQLHAN-VXPUYCOJSA-N
XLogP3.95
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.95
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-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3002807
N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3002797
1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea
CID 10098145
2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 56683614
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 5440631
N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide
CID 56673650
N-[(Z)-1-chloro-1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 56676967
N-[2-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzamide
CID 69145494
2-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2965786
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104323
4-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4932409

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide (CID 56659821) is N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide is COc1ccccc1/C(Cl)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1.
What is the InChIKey of N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is HAVQCFJDHQLHAN-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H22ClN3O5/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-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 443.89 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 56659821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).