[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

C18H19N3O6 — CID 7262008

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCOc1ccccc1NC(=O)COC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6/c1-20(2)14-9-8-12(10-15(14)21(24)25)18(23)27-11-17(22)19-13-6-4-5-7-16(13)26-3/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyWINVGZCBEABKGJ-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.46
Rot. Bonds7

About [2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7262008) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7262008
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCOc1ccccc1NC(=O)COC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6/c1-20(2)14-9-8-12(10-15(14)21(24)25)18(23)27-11-17(22)19-13-6-4-5-7-16(13)26-3/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyWINVGZCBEABKGJ-UHFFFAOYSA-N
XLogP2.46
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650552
[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650375
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262000
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262057
[2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558731
[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 29143572
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781439
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7489450
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216
[2-(2-methoxyanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 17469326
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261686

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 7262008) is [2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is COc1ccccc1NC(=O)COC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is WINVGZCBEABKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-20(2)14-9-8-12(10-15(14)21(24)25)18(23)27-11-17(22)19-13-6-4-5-7-16(13)26-3/h4-10H,11H2,1-3H3,(H,19,22).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 373.37 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7262008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).