propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate

C22H25NO4 — CID 108808028

IUPACpropyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CCC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C22H25NO4/c1-4-12-27-22(26)18-6-5-7-19(14-18)23-21(25)11-10-20(24)17-9-8-15(2)16(3)13-17/h5-9,13-14H,4,10-12H2,1-3H3,(H,23,25)
InChIKeyCNYUELGCTRFTAQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.47
Rot. Bonds8

About propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate

propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate (PubChem CID 108808028) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate
PubChem CID108808028
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namepropyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CCC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C22H25NO4/c1-4-12-27-22(26)18-6-5-7-19(14-18)23-21(25)11-10-20(24)17-9-8-15(2)16(3)13-17/h5-9,13-14H,4,10-12H2,1-3H3,(H,23,25)
InChIKeyCNYUELGCTRFTAQ-UHFFFAOYSA-N
XLogP4.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate 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

propyl 3-[3-(4-methylphenyl)propanoylamino]benzoate
CID 19220462
propyl 3-[3-(4-methylphenoxy)propanoylamino]benzoate
CID 108802826
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290674
propyl 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19167371
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
CID 19191236
[2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46611431
(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate
CID 725026
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345
propyl 3-[(2,4,6-trimethylbenzoyl)amino]benzoate
CID 19166186
propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
CID 2787450

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate?
The IUPAC name of propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate (CID 108808028) is propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)CCC(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate?
The InChIKey is CNYUELGCTRFTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-4-12-27-22(26)18-6-5-7-19(14-18)23-21(25)11-10-20(24)17-9-8-15(2)16(3)13-17/h5-9,13-14H,4,10-12H2,1-3H3,(H,23,25).
What are the key properties of propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate?
propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 108808028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).