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

C19H21NO3 — CID 46619586

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C19H21NO3/c1-12-8-10-16(11-9-12)19(22)23-15(4)18(21)20-17-13(2)6-5-7-14(17)3/h5-11,15H,1-4H3,(H,20,21)
InChIKeyVBEFEHWQRIZMST-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.80
Rot. Bonds4

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

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate (PubChem CID 46619586) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
PubChem CID46619586
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C19H21NO3/c1-12-8-10-16(11-9-12)19(22)23-15(4)18(21)20-17-13(2)6-5-7-14(17)3/h5-11,15H,1-4H3,(H,20,21)
InChIKeyVBEFEHWQRIZMST-UHFFFAOYSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate 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-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55418408
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18169674
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731909
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 23971950
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 4257505
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549996
[(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
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507760

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate (CID 46619586) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)OC(C)C(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate?
The InChIKey is VBEFEHWQRIZMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12-8-10-16(11-9-12)19(22)23-15(4)18(21)20-17-13(2)6-5-7-14(17)3/h5-11,15H,1-4H3,(H,20,21).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 3.80, 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] 4-methylbenzoate is sourced from PubChem (CID 46619586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).