[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate

C19H21N3O5 — CID 7260754

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O5/c1-3-21(4-2)15-11-9-14(10-12-15)19(24)27-13-18(23)20-16-7-5-6-8-17(16)22(25)26/h5-12H,3-4,13H2,1-2H3,(H,20,23)
InChIKeyCSTWGCOSSVCLFH-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.24
Rot. Bonds8

About [2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate

[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate (PubChem CID 7260754) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate
PubChem CID7260754
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O5/c1-3-21(4-2)15-11-9-14(10-12-15)19(24)27-13-18(23)20-16-7-5-6-8-17(16)22(25)26/h5-12H,3-4,13H2,1-2H3,(H,20,23)
InChIKeyCSTWGCOSSVCLFH-UHFFFAOYSA-N
XLogP3.24
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.24
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-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[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-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837745
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658420
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
[2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 33254558
[2-(2-nitroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 29174647

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate (CID 7260754) is [2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate?
The InChIKey is CSTWGCOSSVCLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-3-21(4-2)15-11-9-14(10-12-15)19(24)27-13-18(23)20-16-7-5-6-8-17(16)22(25)26/h5-12H,3-4,13H2,1-2H3,(H,20,23).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate?
[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate has a molecular weight of 371.39 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate is sourced from PubChem (CID 7260754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).