[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate

C20H22N2O6 — CID 7789063

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6/c1-20(2,3)14-8-10-15(11-9-14)21-18(23)12-28-19(24)13-27-17-7-5-4-6-16(17)22(25)26/h4-11H,12-13H2,1-3H3,(H,21,23)
InChIKeyRWUJLNPXNCBLMX-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.45
Rot. Bonds7

About [2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate

[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 7789063) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
PubChem CID7789063
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6/c1-20(2,3)14-8-10-15(11-9-14)21-18(23)12-28-19(24)13-27-17-7-5-4-6-16(17)22(25)26/h4-11H,12-13H2,1-3H3,(H,21,23)
InChIKeyRWUJLNPXNCBLMX-UHFFFAOYSA-N
XLogP3.45
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
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

N-[4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204887
4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide
CID 3894529
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764
N-(4-tert-butylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7438477
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 32683930
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701080
N-(4-acetylphenyl)-2-(2-nitrophenoxy)acetamide
CID 717260
N-(4-ethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 717206
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626827
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-nitrophenoxy)acetate
CID 7788820

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate (CID 7789063) is [2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate is CC(C)(C)c1ccc(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is RWUJLNPXNCBLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-20(2,3)14-8-10-15(11-9-14)21-18(23)12-28-19(24)13-27-17-7-5-4-6-16(17)22(25)26/h4-11H,12-13H2,1-3H3,(H,21,23).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 386.40 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 7789063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).