[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate

C18H19N3O5 — CID 7149018

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N)c1ccccc1
InChIInChI=1S/C18H19N3O5/c1-12(2)20(13-6-4-3-5-7-13)17(22)11-26-18(23)15-9-8-14(21(24)25)10-16(15)19/h3-10,12H,11,19H2,1-2H3
InChIKeyCHKAWIXLXYGSGF-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.78
Rot. Bonds6

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate (PubChem CID 7149018) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate
PubChem CID7149018
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N)c1ccccc1
InChIInChI=1S/C18H19N3O5/c1-12(2)20(13-6-4-3-5-7-13)17(22)11-26-18(23)15-9-8-14(21(24)25)10-16(15)19/h3-10,12H,11,19H2,1-2H3
InChIKeyCHKAWIXLXYGSGF-UHFFFAOYSA-N
XLogP2.78
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 8808734
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 7459085
[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149083
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 18100385
2-[(3-nitrophenyl)methylideneamino]oxy-N-phenyl-N-propan-2-ylacetamide
CID 2415241
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35987154
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 55307102
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 8808704
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-methylquinoline-4-carboxylate
CID 2083757

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate (CID 7149018) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate is CC(C)N(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate?
The InChIKey is CHKAWIXLXYGSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-12(2)20(13-6-4-3-5-7-13)17(22)11-26-18(23)15-9-8-14(21(24)25)10-16(15)19/h3-10,12H,11,19H2,1-2H3.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate has a molecular weight of 357.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 7149018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).