[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate

C17H17N3O6 — CID 7781677

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O6/c1-2-25-13-6-4-12(5-7-13)19-16(21)10-26-17(22)11-3-8-14(18)15(9-11)20(23)24/h3-9H,2,10,18H2,1H3,(H,19,21)
InChIKeyNOOPBBYUZITUTO-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.37
Rot. Bonds7

About [2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 7781677) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID7781677
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O6/c1-2-25-13-6-4-12(5-7-13)19-16(21)10-26-17(22)11-3-8-14(18)15(9-11)20(23)24/h3-9H,2,10,18H2,1H3,(H,19,21)
InChIKeyNOOPBBYUZITUTO-UHFFFAOYSA-N
XLogP2.37
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate with MolForge

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Related Compounds

methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122444
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390533
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390137
[2-(4-ethoxyanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558714
3-O-[2-(4-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860632
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 8894565
[2-(4-ethoxyanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211928
[2-(4-chloroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 7574746
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891186
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 7781677) is [2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate is CCOc1ccc(NC(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is NOOPBBYUZITUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-2-25-13-6-4-12(5-7-13)19-16(21)10-26-17(22)11-3-8-14(18)15(9-11)20(23)24/h3-9H,2,10,18H2,1H3,(H,19,21).
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 359.34 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7781677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).