[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate

C21H24N2O5 — CID 9199295

IUPAC[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)NCCc2ccc(C(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O5/c1-14(2)17-6-4-16(5-7-17)10-11-22-20(24)13-28-21(25)18-8-9-19(23(26)27)15(3)12-18/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,24)
InChIKeyYPSKHGYHGNXNDC-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.54
Rot. Bonds8

About [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate (PubChem CID 9199295) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate
PubChem CID9199295
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)NCCc2ccc(C(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O5/c1-14(2)17-6-4-16(5-7-17)10-11-22-20(24)13-28-21(25)18-8-9-19(23(26)27)15(3)12-18/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,24)
InChIKeyYPSKHGYHGNXNDC-UHFFFAOYSA-N
XLogP3.54
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-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-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 9286255
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate
CID 33354743
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 7604249
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2645806
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-methoxybenzoate
CID 9011270
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate
CID 9344257
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388212
2-(2-nitrophenoxy)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 7916925
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7629838
(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 8629913
3-methyl-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 1346453

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate (CID 9199295) is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)NCCc2ccc(C(C)C)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is YPSKHGYHGNXNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14(2)17-6-4-16(5-7-17)10-11-22-20(24)13-28-21(25)18-8-9-19(23(26)27)15(3)12-18/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,24).
What are the key properties of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate?
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 384.43 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 9199295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).