ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate

C23H28N2O4 — CID 113126113

IUPACethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCN(C(C)=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H28N2O4/c1-6-29-23(28)19-9-7-8-10-20(19)24-21(27)11-12-25(18(5)26)22-16(3)13-15(2)14-17(22)4/h7-10,13-14H,6,11-12H2,1-5H3,(H,24,27)
InChIKeyIAGYMAKUCMLXRU-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.17
Rot. Bonds7

About ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate

ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate (PubChem CID 113126113) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate
PubChem CID113126113
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCN(C(C)=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H28N2O4/c1-6-29-23(28)19-9-7-8-10-20(19)24-21(27)11-12-25(18(5)26)22-16(3)13-15(2)14-17(22)4/h7-10,13-14H,6,11-12H2,1-5H3,(H,24,27)
InChIKeyIAGYMAKUCMLXRU-UHFFFAOYSA-N
XLogP4.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate
CID 113124278
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-[3-[acetyl(benzyl)amino]propanoylamino]benzoate
CID 113118359
3-(N-acetyl-2,4,6-trimethylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 113126059
ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 113134619
ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 113134616
ethyl 2-(propanoylamino)benzoate
CID 4190428
methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate
CID 113180607
3-(N-acetyl-3,5-dimethylanilino)-N-(2-methylphenyl)propanamide
CID 113124717
3-(N-acetyl-2,6-dimethylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 113124897
ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate
CID 109035585

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate?
The IUPAC name of ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate (CID 113126113) is ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCN(C(C)=O)c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate?
The InChIKey is IAGYMAKUCMLXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-6-29-23(28)19-9-7-8-10-20(19)24-21(27)11-12-25(18(5)26)22-16(3)13-15(2)14-17(22)4/h7-10,13-14H,6,11-12H2,1-5H3,(H,24,27).
What are the key properties of ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate?
ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate has a molecular weight of 396.49 g/mol, XLogP of 4.17, 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-2,4,6-trimethylanilino)propanoylamino]benzoate is sourced from PubChem (CID 113126113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).