[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate

C18H24N2O6 — CID 4281873

IUPAC[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCCOc1ccc(NC(=O)COC(=O)CCC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O6/c1-2-25-14-8-9-15(16(11-14)20(23)24)19-17(21)12-26-18(22)10-7-13-5-3-4-6-13/h8-9,11,13H,2-7,10,12H2,1H3,(H,19,21)
InChIKeyZWJFBWHJOFJXCL-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.45
Rot. Bonds9

About [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate

[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate (PubChem CID 4281873) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
PubChem CID4281873
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCCOc1ccc(NC(=O)COC(=O)CCC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O6/c1-2-25-14-8-9-15(16(11-14)20(23)24)19-17(21)12-26-18(22)10-7-13-5-3-4-6-13/h8-9,11,13H,2-7,10,12H2,1H3,(H,19,21)
InChIKeyZWJFBWHJOFJXCL-UHFFFAOYSA-N
XLogP3.45
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
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-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35588083
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 7840698
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate
CID 4239986
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 33479245
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 8580497
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16961002

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate (CID 4281873) is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The canonical SMILES for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate is CCOc1ccc(NC(=O)COC(=O)CCC2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The InChIKey is ZWJFBWHJOFJXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-2-25-14-8-9-15(16(11-14)20(23)24)19-17(21)12-26-18(22)10-7-13-5-3-4-6-13/h8-9,11,13H,2-7,10,12H2,1H3,(H,19,21).
What are the key properties of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate has a molecular weight of 364.40 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 4281873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).