[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate

C18H18N2O6 — CID 2626827

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCc1ccc(C)c(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O6/c1-12-7-8-13(2)14(9-12)19-17(21)10-26-18(22)11-25-16-6-4-3-5-15(16)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyTYXQHQCTCXCZAR-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.77
Rot. Bonds7

About [2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate

[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 2626827) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
PubChem CID2626827
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCc1ccc(C)c(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O6/c1-12-7-8-13(2)14(9-12)19-17(21)10-26-18(22)11-25-16-6-4-3-5-15(16)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyTYXQHQCTCXCZAR-UHFFFAOYSA-N
XLogP2.77
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.77
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-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764
N-(2-hydroxy-4-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 46663706
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626465
N-(2-chloro-4-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500579
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626869
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-nitrophenoxy)acetate
CID 7788820
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842445
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7789063
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 5226542
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 8765919
N-(4-fluoro-2-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 7751875

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate (CID 2626827) is [2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate is Cc1ccc(C)c(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is TYXQHQCTCXCZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-12-7-8-13(2)14(9-12)19-17(21)10-26-18(22)11-25-16-6-4-3-5-15(16)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 358.35 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 2626827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).