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

C20H22N2O4 — CID 113131394

IUPACmethyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CCC(=O)Nc2cccc(C)c2)C(C)=O)c1
InChIInChI=1S/C20H22N2O4/c1-14-6-4-8-17(12-14)21-19(24)10-11-22(15(2)23)18-9-5-7-16(13-18)20(25)26-3/h4-9,12-13H,10-11H2,1-3H3,(H,21,24)
InChIKeyUEJKDSSQLFONCX-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.16
Rot. Bonds6

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

methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 113131394) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate
PubChem CID113131394
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CCC(=O)Nc2cccc(C)c2)C(C)=O)c1
InChIInChI=1S/C20H22N2O4/c1-14-6-4-8-17(12-14)21-19(24)10-11-22(15(2)23)18-9-5-7-16(13-18)20(25)26-3/h4-9,12-13H,10-11H2,1-3H3,(H,21,24)
InChIKeyUEJKDSSQLFONCX-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-[3-(N,3-diacetylanilino)propanoylamino]benzoate
CID 113130750
methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131424
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131623
methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate
CID 113129180
methyl 3-[acetyl-[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131393
3-(N-acetyl-3-methylanilino)-N-(4-methylphenyl)propanamide
CID 113123816
3-(N-acetyl-3-methylanilino)-N-(4-methoxyphenyl)propanamide
CID 113123854
methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113131426
3-(N-acetyl-3-methylanilino)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 113123896
3-(N-acetyl-3-methylanilino)-N-[4-(dimethylamino)phenyl]propanamide
CID 113123875
methyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate
CID 113131429
3-(N-acetyl-3-methylanilino)-N-(3-chloro-4-methylphenyl)propanamide
CID 113123845

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate (CID 113131394) is methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1cccc(N(CCC(=O)Nc2cccc(C)c2)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is UEJKDSSQLFONCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-6-4-8-17(12-14)21-19(24)10-11-22(15(2)23)18-9-5-7-16(13-18)20(25)26-3/h4-9,12-13H,10-11H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate?
methyl 3-[acetyl-[3-(3-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 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113131394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).