[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate

C18H18N2O5 — CID 2628663

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C18H18N2O5/c1-11-5-7-15(8-13(11)3)19-17(21)10-25-18(22)14-6-4-12(2)16(9-14)20(23)24/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyWTUQDFDQDSLPRG-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.32
Rot. Bonds5

About [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate (PubChem CID 2628663) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
PubChem CID2628663
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C18H18N2O5/c1-11-5-7-15(8-13(11)3)19-17(21)10-25-18(22)14-6-4-12(2)16(9-14)20(23)24/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyWTUQDFDQDSLPRG-UHFFFAOYSA-N
XLogP3.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339623
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate
CID 2628327
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2508491
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339677
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546286
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 5180290
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate (CID 2628663) is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is WTUQDFDQDSLPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11-5-7-15(8-13(11)3)19-17(21)10-25-18(22)14-6-4-12(2)16(9-14)20(23)24/h4-9H,10H2,1-3H3,(H,19,21).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 342.35 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 2628663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).