[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate

C26H28N2O3 — CID 7752683

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)OCC(=O)Nc2ccccc2C(C)C)c1C
InChIInChI=1S/C26H28N2O3/c1-17(2)20-11-5-7-13-23(20)28-25(29)16-31-26(30)21-12-6-8-14-24(21)27-22-15-9-10-18(3)19(22)4/h5-15,17,27H,16H2,1-4H3,(H,28,29)
InChIKeyUCGVCMCYJKBYPL-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.97
Rot. Bonds7

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate (PubChem CID 7752683) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate
PubChem CID7752683
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)OCC(=O)Nc2ccccc2C(C)C)c1C
InChIInChI=1S/C26H28N2O3/c1-17(2)20-11-5-7-13-23(20)28-25(29)16-31-26(30)21-12-6-8-14-24(21)27-22-15-9-10-18(3)19(22)4/h5-15,17,27H,16H2,1-4H3,(H,28,29)
InChIKeyUCGVCMCYJKBYPL-UHFFFAOYSA-N
XLogP5.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2425038
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,3-dimethylanilino)benzoate
CID 2568929
[2-(3-fluoroanilino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752549
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2496453
[2-(cyclopropylamino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2568997
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2347853
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 2566413
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2488552
1-(2,3-dimethylphenyl)-3-(2-propan-2-ylphenyl)urea
CID 108991425
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505519
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671256
ethyl 2-[[2-oxo-2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 108500401

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate (CID 7752683) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate is Cc1cccc(Nc2ccccc2C(=O)OCC(=O)Nc2ccccc2C(C)C)c1C.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate?
The InChIKey is UCGVCMCYJKBYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-17(2)20-11-5-7-13-23(20)28-25(29)16-31-26(30)21-12-6-8-14-24(21)27-22-15-9-10-18(3)19(22)4/h5-15,17,27H,16H2,1-4H3,(H,28,29).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate has a molecular weight of 416.52 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate is sourced from PubChem (CID 7752683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).