[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate

C18H17N3O6 — CID 9339623

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N3O6/c1-11-3-4-13(9-15(11)21(25)26)18(24)27-10-16(22)20-14-7-5-12(6-8-14)17(23)19-2/h3-9H,10H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyLTEMDHYFWAWIQW-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.06
Rot. Bonds6

About [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate (PubChem CID 9339623) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
PubChem CID9339623
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N3O6/c1-11-3-4-13(9-15(11)21(25)26)18(24)27-10-16(22)20-14-7-5-12(6-8-14)17(23)19-2/h3-9H,10H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyLTEMDHYFWAWIQW-UHFFFAOYSA-N
XLogP2.06
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.06
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-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[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-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339677
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2508491
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546286
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262057
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methyl-4-nitrobenzoate
CID 8013523

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate (CID 9339623) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate is CNC(=O)c1ccc(NC(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is LTEMDHYFWAWIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-11-3-4-13(9-15(11)21(25)26)18(24)27-10-16(22)20-14-7-5-12(6-8-14)17(23)19-2/h3-9H,10H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 371.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 9339623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).