[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate

C21H25NO3 — CID 18169674

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC(C)C(=O)Nc2c(C)cccc2C)c(C)c1
InChIInChI=1S/C21H25NO3/c1-12-10-15(4)18(16(5)11-12)21(24)25-17(6)20(23)22-19-13(2)8-7-9-14(19)3/h7-11,17H,1-6H3,(H,22,23)
InChIKeyXZWPNCQZPHQWFD-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.41
Rot. Bonds4

About [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate (PubChem CID 18169674) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
PubChem CID18169674
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC(C)C(=O)Nc2c(C)cccc2C)c(C)c1
InChIInChI=1S/C21H25NO3/c1-12-10-15(4)18(16(5)11-12)21(24)25-17(6)20(23)22-19-13(2)8-7-9-14(19)3/h7-11,17H,1-6H3,(H,22,23)
InChIKeyXZWPNCQZPHQWFD-UHFFFAOYSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate 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

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549996
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40812442
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 17419619
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] furan-2-carboxylate
CID 2673600
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
CID 7478049
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate
CID 7969319
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 43048492
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 46625048
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18078089

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate (CID 18169674) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OC(C)C(=O)Nc2c(C)cccc2C)c(C)c1.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
The InChIKey is XZWPNCQZPHQWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-12-10-15(4)18(16(5)11-12)21(24)25-17(6)20(23)22-19-13(2)8-7-9-14(19)3/h7-11,17H,1-6H3,(H,22,23).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate has a molecular weight of 339.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 18169674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).