[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate

C24H27ClN4O5 — CID 46608136

IUPAC[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H27ClN4O5/c25-19-4-3-5-20(16-19)26-12-14-28(15-13-26)23(30)17-34-24(31)18-8-10-27(11-9-18)21-6-1-2-7-22(21)29(32)33/h1-7,16,18H,8-15,17H2
InChIKeyBCGHHCXXSBSPSC-UHFFFAOYSA-N
MW486.96 g/mol
LogP3.36
Rot. Bonds6

About [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 46608136) has the molecular formula C24H27ClN4O5 and a molecular weight of 486.96 g/mol. Its IUPAC name is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
PubChem CID46608136
Molecular FormulaC24H27ClN4O5
Molecular Weight486.96 g/mol
Exact Mass486.17
IUPAC Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H27ClN4O5/c25-19-4-3-5-20(16-19)26-12-14-28(15-13-26)23(30)17-34-24(31)18-8-10-27(11-9-18)21-6-1-2-7-22(21)29(32)33/h1-7,16,18H,8-15,17H2
InChIKeyBCGHHCXXSBSPSC-UHFFFAOYSA-N
XLogP3.36
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
(3-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835650
(4-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794243
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835572
1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55635325
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019
[2-(cyclohexylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835754
ethyl 1-[1-(3-chlorophenyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 17152941
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9199982
2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2974991

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate (CID 46608136) is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate is O=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is BCGHHCXXSBSPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5/c25-19-4-3-5-20(16-19)26-12-14-28(15-13-26)23(30)17-34-24(31)18-8-10-27(11-9-18)21-6-1-2-7-22(21)29(32)33/h1-7,16,18H,8-15,17H2.
What are the key properties of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 486.96 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 46608136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).