[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

C18H19N3O5 — CID 7752230

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C18H19N3O5/c1-11-5-4-6-15(12(11)2)20-17(22)10-26-18(23)14-9-13(21(24)25)7-8-16(14)19-3/h4-9,19H,10H2,1-3H3,(H,20,22)
InChIKeyHIISZHSVHHURIF-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.05
Rot. Bonds6

About [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 7752230) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
PubChem CID7752230
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C18H19N3O5/c1-11-5-4-6-15(12(11)2)20-17(22)10-26-18(23)14-9-13(21(24)25)7-8-16(14)19-3/h4-9,19H,10H2,1-3H3,(H,20,22)
InChIKeyHIISZHSVHHURIF-UHFFFAOYSA-N
XLogP3.05
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
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-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752239
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 16796855
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752027
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752228
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752196
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752273
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 9485670
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-(methylamino)-5-nitrobenzohydrazide
CID 24531978
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578045
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849159
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9288076

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (CID 7752230) is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(C)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is HIISZHSVHHURIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-11-5-4-6-15(12(11)2)20-17(22)10-26-18(23)14-9-13(21(24)25)7-8-16(14)19-3/h4-9,19H,10H2,1-3H3,(H,20,22).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 357.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 7752230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).