ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate

C22H26N2O4 — CID 113124278

IUPACethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCN(C(C)=O)c1ccc(C)cc1C
InChIInChI=1S/C22H26N2O4/c1-5-28-22(27)18-8-6-7-9-19(18)23-21(26)12-13-24(17(4)25)20-11-10-15(2)14-16(20)3/h6-11,14H,5,12-13H2,1-4H3,(H,23,26)
InChIKeyCDSFIGRDVQZMQK-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.86
Rot. Bonds7

About ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate

ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate (PubChem CID 113124278) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate
PubChem CID113124278
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCN(C(C)=O)c1ccc(C)cc1C
InChIInChI=1S/C22H26N2O4/c1-5-28-22(27)18-8-6-7-9-19(18)23-21(26)12-13-24(17(4)25)20-11-10-15(2)14-16(20)3/h6-11,14H,5,12-13H2,1-4H3,(H,23,26)
InChIKeyCDSFIGRDVQZMQK-UHFFFAOYSA-N
XLogP3.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate
CID 113126113
3-(N-acetyl-2,4-dimethylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 113124205
ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 113134619
ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate
CID 113125489
ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
CID 113118881
ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 113134616
ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate
CID 113118359
3-(N-acetyl-2,4-dimethylanilino)-N-(4-ethoxyphenyl)propanamide
CID 113124239
methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate
CID 113180607
3-(N-acetyl-2-bromo-4-methylanilino)-N-(2-methylphenyl)propanamide
CID 113132716
3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,4-dimethylphenyl)propanamide
CID 113127884
3-(N-acetyl-2,4-dimethylanilino)-N-(2-ethyl-6-methylphenyl)propanamide
CID 113124213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate?
The IUPAC name of ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate (CID 113124278) is ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCN(C(C)=O)c1ccc(C)cc1C.
What is the InChIKey of ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate?
The InChIKey is CDSFIGRDVQZMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-28-22(27)18-8-6-7-9-19(18)23-21(26)12-13-24(17(4)25)20-11-10-15(2)14-16(20)3/h6-11,14H,5,12-13H2,1-4H3,(H,23,26).
What are the key properties of ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate?
ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate is sourced from PubChem (CID 113124278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).