[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate

C20H28N2O6 — CID 40629654

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)CC1
InChIInChI=1S/C20H28N2O6/c1-3-4-5-14-6-8-15(9-7-14)20(24)28-13-19(23)21-17-11-10-16(22(25)26)12-18(17)27-2/h10-12,14-15H,3-9,13H2,1-2H3,(H,21,23)
InChIKeyFALDJXLGBYJELM-UHFFFAOYSA-N
MW392.45 g/mol
LogP4.08
Rot. Bonds9

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 40629654) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate
PubChem CID40629654
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)CC1
InChIInChI=1S/C20H28N2O6/c1-3-4-5-14-6-8-15(9-7-14)20(24)28-13-19(23)21-17-11-10-16(22(25)26)12-18(17)27-2/h10-12,14-15H,3-9,13H2,1-2H3,(H,21,23)
InChIKeyFALDJXLGBYJELM-UHFFFAOYSA-N
XLogP4.08
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.08
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-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187264
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27542012
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate
CID 7984528
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
3-[butyl(methyl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 33403782
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate (CID 40629654) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)CC1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is FALDJXLGBYJELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-3-4-5-14-6-8-15(9-7-14)20(24)28-13-19(23)21-17-11-10-16(22(25)26)12-18(17)27-2/h10-12,14-15H,3-9,13H2,1-2H3,(H,21,23).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 40629654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).