[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate

C18H19N3O5 — CID 3255017

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-11(2)13-5-3-4-6-15(13)20-17(22)10-26-18(23)12-7-8-14(19)16(9-12)21(24)25/h3-9,11H,10,19H2,1-2H3,(H,20,22)
InChIKeyFCCONMDZYMZTKT-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.10
Rot. Bonds6

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate (PubChem CID 3255017) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate
PubChem CID3255017
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-11(2)13-5-3-4-6-15(13)20-17(22)10-26-18(23)12-7-8-14(19)16(9-12)21(24)25/h3-9,11H,10,19H2,1-2H3,(H,20,22)
InChIKeyFCCONMDZYMZTKT-UHFFFAOYSA-N
XLogP3.10
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
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'}

Analyze [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-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-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390600
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781439
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate
CID 2502177
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379257
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580291
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 2112543
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(trifluoromethyl)benzoate
CID 7506590
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501340
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate (CID 3255017) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate is CC(C)c1ccccc1NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate?
The InChIKey is FCCONMDZYMZTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-11(2)13-5-3-4-6-15(13)20-17(22)10-26-18(23)12-7-8-14(19)16(9-12)21(24)25/h3-9,11H,10,19H2,1-2H3,(H,20,22).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate has a molecular weight of 357.37 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 3255017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).