[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate

C21H24N2O5 — CID 9344257

IUPAC[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate
SMILESCC(C)c1ccc(CCNC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O5/c1-15(2)17-9-7-16(8-10-17)11-12-22-20(24)14-28-21(25)13-18-5-3-4-6-19(18)23(26)27/h3-10,15H,11-14H2,1-2H3,(H,22,24)
InChIKeyMAGROBIHOCGSMF-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.16
Rot. Bonds9

About [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate (PubChem CID 9344257) 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] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate
PubChem CID9344257
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate
SMILESCC(C)c1ccc(CCNC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O5/c1-15(2)17-9-7-16(8-10-17)11-12-22-20(24)14-28-21(25)13-18-5-3-4-6-19(18)23(26)27/h3-10,15H,11-14H2,1-2H3,(H,22,24)
InChIKeyMAGROBIHOCGSMF-UHFFFAOYSA-N
XLogP3.16
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.16
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] 2-(2-nitrophenyl)acetate 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-nitrophenoxy)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 7916925
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate
CID 33354743
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate
CID 7832920
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate
CID 2479585
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(4-fluorophenyl)acetate
CID 9198812
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate
CID 9199295
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 9286255
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992429
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992120
methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46829155
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833001
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 55398862

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate (CID 9344257) is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate is CC(C)c1ccc(CCNC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is MAGROBIHOCGSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-15(2)17-9-7-16(8-10-17)11-12-22-20(24)14-28-21(25)13-18-5-3-4-6-19(18)23(26)27/h3-10,15H,11-14H2,1-2H3,(H,22,24).
What are the key properties of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate?
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 384.43 g/mol, XLogP of 3.16, 9 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] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 9344257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).