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

C20H23NO5 — CID 46619952

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C)cc2C)c(OC)c1
InChIInChI=1S/C20H23NO5/c1-12-6-9-17(13(2)10-12)21-19(22)14(3)26-20(23)16-8-7-15(24-4)11-18(16)25-5/h6-11,14H,1-5H3,(H,21,22)
InChIKeyBESMCLDUBGJYGL-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.50
Rot. Bonds6

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

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate (PubChem CID 46619952) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
PubChem CID46619952
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C)cc2C)c(OC)c1
InChIInChI=1S/C20H23NO5/c1-12-6-9-17(13(2)10-12)21-19(22)14(3)26-20(23)16-8-7-15(24-4)11-18(16)25-5/h6-11,14H,1-5H3,(H,21,22)
InChIKeyBESMCLDUBGJYGL-UHFFFAOYSA-N
XLogP3.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 2629772
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975987
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 18777215
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561093
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dimethoxybenzoate
CID 42963212
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 46619683
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 2503946
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46619956
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975389
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384897

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate (CID 46619952) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C)cc2C)c(OC)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate?
The InChIKey is BESMCLDUBGJYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-12-6-9-17(13(2)10-12)21-19(22)14(3)26-20(23)16-8-7-15(24-4)11-18(16)25-5/h6-11,14H,1-5H3,(H,21,22).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate has a molecular weight of 357.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 46619952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).