[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate

C21H23NO4 — CID 40747705

IUPAC[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)c2ccc(NC(=O)C(C)C)cc2)c1
InChIInChI=1S/C21H23NO4/c1-13(2)20(24)22-17-9-7-16(8-10-17)19(23)12-26-21(25)18-11-14(3)5-6-15(18)4/h5-11,13H,12H2,1-4H3,(H,22,24)
InChIKeyGLFUXWNMYKNQCQ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.94
Rot. Bonds6

About [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate

[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 40747705) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID40747705
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)c2ccc(NC(=O)C(C)C)cc2)c1
InChIInChI=1S/C21H23NO4/c1-13(2)20(24)22-17-9-7-16(8-10-17)19(23)12-26-21(25)18-11-14(3)5-6-15(18)4/h5-11,13H,12H2,1-4H3,(H,22,24)
InChIKeyGLFUXWNMYKNQCQ-UHFFFAOYSA-N
XLogP3.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate 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-(4-benzamidophenyl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 7628104
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,4-dichlorobenzoate
CID 9487871
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 9457373
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7746823
[2-(4-acetamidophenyl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567867
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985823
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
(2-anilino-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519928
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9457911
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate
CID 23732985
[2-(4-acetamidophenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708822

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate (CID 40747705) is [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)c2ccc(NC(=O)C(C)C)cc2)c1.
What is the InChIKey of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is GLFUXWNMYKNQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13(2)20(24)22-17-9-7-16(8-10-17)19(23)12-26-21(25)18-11-14(3)5-6-15(18)4/h5-11,13H,12H2,1-4H3,(H,22,24).
What are the key properties of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate?
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 353.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 40747705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).