[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate

C22H27NO3 — CID 43018163

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C22H27NO3/c1-5-6-7-18-8-10-19(11-9-18)22(25)26-14-20(24)23-21-16(3)12-15(2)13-17(21)4/h8-13H,5-7,14H2,1-4H3,(H,23,24)
InChIKeyOGWYMJMHUDCTRJ-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.75
Rot. Bonds7

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate (PubChem CID 43018163) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate
PubChem CID43018163
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C22H27NO3/c1-5-6-7-18-8-10-19(11-9-18)22(25)26-14-20(24)23-21-16(3)12-15(2)13-17(21)4/h8-13H,5-7,14H2,1-4H3,(H,23,24)
InChIKeyOGWYMJMHUDCTRJ-UHFFFAOYSA-N
XLogP4.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate 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-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylbenzoate
CID 7695929
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(dimethylamino)benzoate
CID 8534561
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 42981679
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-chlorobenzoate
CID 7483934
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 7796496
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-methylpyridine-3-carboxylate
CID 71823490
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734851
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-butylbenzoate
CID 18123351
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706361
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 7364828
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate
CID 7669047
[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668528

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate (CID 43018163) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate is CCCCc1ccc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate?
The InChIKey is OGWYMJMHUDCTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-5-6-7-18-8-10-19(11-9-18)22(25)26-14-20(24)23-21-16(3)12-15(2)13-17(21)4/h8-13H,5-7,14H2,1-4H3,(H,23,24).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate has a molecular weight of 353.46 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate is sourced from PubChem (CID 43018163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).