methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate

C20H22N2O4 — CID 113131524

IUPACmethyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CCC(=O)Nc2ccc(C)cc2)C(C)=O)cc1
InChIInChI=1S/C20H22N2O4/c1-14-4-8-17(9-5-14)21-19(24)12-13-22(15(2)23)18-10-6-16(7-11-18)20(25)26-3/h4-11H,12-13H2,1-3H3,(H,21,24)
InChIKeyHBIMKTPLBWYMFY-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.16
Rot. Bonds6

About methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate

methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 113131524) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate
PubChem CID113131524
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CCC(=O)Nc2ccc(C)cc2)C(C)=O)cc1
InChIInChI=1S/C20H22N2O4/c1-14-4-8-17(9-5-14)21-19(24)12-13-22(15(2)23)18-10-6-16(7-11-18)20(25)26-3/h4-11H,12-13H2,1-3H3,(H,21,24)
InChIKeyHBIMKTPLBWYMFY-UHFFFAOYSA-N
XLogP3.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[acetyl-[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 113176421
methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 113131529
ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113133372
methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate
CID 113130750
methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate
CID 113132944
3-(N-acetyl-3,4-dimethylanilino)-N-(4-methylphenyl)propanamide
CID 113124546
methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate
CID 113125293
methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate
CID 113131545
3-(N-acetyl-3-methylanilino)-N-(4-methylphenyl)propanamide
CID 113123816
methyl 4-[acetyl-[2-[(4-methylbenzoyl)amino]ethyl]amino]benzoate
CID 113062028
methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate
CID 113129180
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131394

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate (CID 113131524) is methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1ccc(N(CCC(=O)Nc2ccc(C)cc2)C(C)=O)cc1.
What is the InChIKey of methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is HBIMKTPLBWYMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-4-8-17(9-5-14)21-19(24)12-13-22(15(2)23)18-10-6-16(7-11-18)20(25)26-3/h4-11H,12-13H2,1-3H3,(H,21,24).
What are the key properties of methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate?
methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 3.16, 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-(4-methylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113131524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).