[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate

C18H17N3O6 — CID 2619648

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O6/c1-20(2)17(23)12-7-9-13(10-8-12)19-16(22)11-27-18(24)14-5-3-4-6-15(14)21(25)26/h3-10H,11H2,1-2H3,(H,19,22)
InChIKeyCBJULJLZABCDDW-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.09
Rot. Bonds6

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 2619648) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
PubChem CID2619648
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O6/c1-20(2)17(23)12-7-9-13(10-8-12)19-16(22)11-27-18(24)14-5-3-4-6-15(14)21(25)26/h3-10H,11H2,1-2H3,(H,19,22)
InChIKeyCBJULJLZABCDDW-UHFFFAOYSA-N
XLogP2.09
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
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-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate
CID 9454763
[2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864342
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658714
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2498662
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 8859744
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 9454754
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752504
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-nitrobenzoate
CID 7463573
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564235
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648672
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771946

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate (CID 2619648) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate is CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is CBJULJLZABCDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-20(2)17(23)12-7-9-13(10-8-12)19-16(22)11-27-18(24)14-5-3-4-6-15(14)21(25)26/h3-10H,11H2,1-2H3,(H,19,22).
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 371.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 2619648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).