[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate

C21H21ClN4O6 — CID 55426103

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(C(=O)Nc2ccccc2)C1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21ClN4O6/c22-15-8-9-17(18(11-15)26(30)31)24-19(27)13-32-20(28)14-5-4-10-25(12-14)21(29)23-16-6-2-1-3-7-16/h1-3,6-9,11,14H,4-5,10,12-13H2,(H,23,29)(H,24,27)
InChIKeyXEEJRBORALTMRN-UHFFFAOYSA-N
MW460.87 g/mol
LogP3.67
Rot. Bonds6

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate (PubChem CID 55426103) has the molecular formula C21H21ClN4O6 and a molecular weight of 460.87 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
PubChem CID55426103
Molecular FormulaC21H21ClN4O6
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(C(=O)Nc2ccccc2)C1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21ClN4O6/c22-15-8-9-17(18(11-15)26(30)31)24-19(27)13-32-20(28)14-5-4-10-25(12-14)21(29)23-16-6-2-1-3-7-16/h1-3,6-9,11,14H,4-5,10,12-13H2,(H,23,29)(H,24,27)
InChIKeyXEEJRBORALTMRN-UHFFFAOYSA-N
XLogP3.67
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426324
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512177
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7949108
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717254
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426064
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426149
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426204
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 95351124
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607535
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 4843748
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55444689
[2-(4-acetamidophenyl)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426124

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate (CID 55426103) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate is O=C(COC(=O)C1CCCN(C(=O)Nc2ccccc2)C1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
The InChIKey is XEEJRBORALTMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O6/c22-15-8-9-17(18(11-15)26(30)31)24-19(27)13-32-20(28)14-5-4-10-25(12-14)21(29)23-16-6-2-1-3-7-16/h1-3,6-9,11,14H,4-5,10,12-13H2,(H,23,29)(H,24,27).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate has a molecular weight of 460.87 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate is sourced from PubChem (CID 55426103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).