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

C20H28N2O6 — CID 5115491

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H28N2O6/c1-20(2,3)14-7-5-13(6-8-14)19(24)28-12-18(23)21-16-10-9-15(27-4)11-17(16)22(25)26/h9-11,13-14H,5-8,12H2,1-4H3,(H,21,23)
InChIKeyHUFIDXAJKMIYID-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.94
Rot. Bonds6

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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 5115491) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
PubChem CID5115491
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H28N2O6/c1-20(2,3)14-7-5-13(6-8-14)19(24)28-12-18(23)21-16-10-9-15(27-4)11-17(16)22(25)26/h9-11,13-14H,5-8,12H2,1-4H3,(H,21,23)
InChIKeyHUFIDXAJKMIYID-UHFFFAOYSA-N
XLogP3.94
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.94
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'}

Analyze [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (CID 5115491) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is COc1ccc(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is HUFIDXAJKMIYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-20(2,3)14-7-5-13(6-8-14)19(24)28-12-18(23)21-16-10-9-15(27-4)11-17(16)22(25)26/h9-11,13-14H,5-8,12H2,1-4H3,(H,21,23).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 5115491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).