[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate

C22H21ClN2O6 — CID 43034041

IUPAC[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate
SMILESCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H21ClN2O6/c1-24(20(27)14-31-21(28)15-9-11-16(12-10-15)25(29)30)22(13-5-4-8-19(22)26)17-6-2-3-7-18(17)23/h2-3,6-7,9-12H,4-5,8,13-14H2,1H3
InChIKeyAWBHNZLXPRSGCS-UHFFFAOYSA-N
MW444.87 g/mol
LogP3.90
Rot. Bonds6

About [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate

[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 43034041) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID43034041
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Name[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate
SMILESCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H21ClN2O6/c1-24(20(27)14-31-21(28)15-9-11-16(12-10-15)25(29)30)22(13-5-4-8-19(22)26)17-6-2-3-7-18(17)23/h2-3,6-7,9-12H,4-5,8,13-14H2,1H3
InChIKeyAWBHNZLXPRSGCS-UHFFFAOYSA-N
XLogP3.90
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.90
H-Bond Donors ≤ 50
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-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 24521772
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
CID 55443861
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 24521666
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-4-(dimethylamino)-N-methylbutanamide
CID 175063270
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 42921185
4-chloro-N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylbenzamide
CID 2354551
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 46641953
ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate
CID 163956305
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42921189
2-(2-chlorophenyl)-2-[hydroxy(methyl)amino]cyclohexan-1-one
CID 135034218
methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate
CID 55761597
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide
CID 55377267

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate (CID 43034041) is [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate is CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is AWBHNZLXPRSGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c1-24(20(27)14-31-21(28)15-9-11-16(12-10-15)25(29)30)22(13-5-4-8-19(22)26)17-6-2-3-7-18(17)23/h2-3,6-7,9-12H,4-5,8,13-14H2,1H3.
What are the key properties of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate?
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 444.87 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 43034041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).