[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate

C21H24N2O5 — CID 33354743

IUPAC[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)NCCc1ccc(C(C)C)cc1
InChIInChI=1S/C21H24N2O5/c1-14(2)17-9-7-16(8-10-17)11-12-22-19(24)13-28-21(25)20-15(3)5-4-6-18(20)23(26)27/h4-10,14H,11-13H2,1-3H3,(H,22,24)
InChIKeyVYENVKCUUHTUJO-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.54
Rot. Bonds8

About [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate (PubChem CID 33354743) 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-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate
PubChem CID33354743
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)NCCc1ccc(C(C)C)cc1
InChIInChI=1S/C21H24N2O5/c1-14(2)17-9-7-16(8-10-17)11-12-22-19(24)13-28-21(25)20-15(3)5-4-6-18(20)23(26)27/h4-10,14H,11-13H2,1-3H3,(H,22,24)
InChIKeyVYENVKCUUHTUJO-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'}

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Related Compounds

[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] 2-(2-nitrophenyl)acetate
CID 9344257
2-(2-nitrophenoxy)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 7916925
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 9286255
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33347261
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46661428
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 38299389
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-methoxybenzoate
CID 9011270
propyl 2-methyl-6-nitrobenzoate
CID 43416519
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927617

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate (CID 33354743) is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate is Cc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)NCCc1ccc(C(C)C)cc1.
What is the InChIKey of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate?
The InChIKey is VYENVKCUUHTUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14(2)17-9-7-16(8-10-17)11-12-22-19(24)13-28-21(25)20-15(3)5-4-6-18(20)23(26)27/h4-10,14H,11-13H2,1-3H3,(H,22,24).
What are the key properties of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate?
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-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] 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 33354743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).