methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate

C21H24N2O4 — CID 113131529

IUPACmethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CCC(=O)Nc2cc(C)ccc2C)C(C)=O)cc1
InChIInChI=1S/C21H24N2O4/c1-14-5-6-15(2)19(13-14)22-20(25)11-12-23(16(3)24)18-9-7-17(8-10-18)21(26)27-4/h5-10,13H,11-12H2,1-4H3,(H,22,25)
InChIKeyKZSKHXTVMSETOT-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.47
Rot. Bonds6

About methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate

methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 113131529) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate
PubChem CID113131529
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CCC(=O)Nc2cc(C)ccc2C)C(C)=O)cc1
InChIInChI=1S/C21H24N2O4/c1-14-5-6-15(2)19(13-14)22-20(25)11-12-23(16(3)24)18-9-7-17(8-10-18)21(26)27-4/h5-10,13H,11-12H2,1-4H3,(H,22,25)
InChIKeyKZSKHXTVMSETOT-UHFFFAOYSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]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

3-(4-acetamido-N-acetylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 113131139
3-(N-acetyl-4-chloroanilino)-N-(2,5-dimethylphenyl)propanamide
CID 113127429
3-(N-acetylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 113123430
methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131524
3-(N-acetyl-2,4-dimethylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 113124205
methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate
CID 113131545
3-(N-acetyl-2,6-dimethylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 113124897
2-(N,4-diacetylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 113175635
methyl 4-[acetyl-[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]benzoate
CID 113176448
3-(N-acetyl-4-ethylanilino)-N-(2,4-dimethylphenyl)propanamide
CID 113125415
3-(4-acetamido-N-acetylanilino)-N-(2-methoxy-5-methylphenyl)propanamide
CID 113131170
methyl 3-[acetyl-[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131393

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate (CID 113131529) is methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1ccc(N(CCC(=O)Nc2cc(C)ccc2C)C(C)=O)cc1.
What is the InChIKey of methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is KZSKHXTVMSETOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-5-6-15(2)19(13-14)22-20(25)11-12-23(16(3)24)18-9-7-17(8-10-18)21(26)27-4/h5-10,13H,11-12H2,1-4H3,(H,22,25).
What are the key properties of methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate?
methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113131529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).