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

C22H26N2O4 — CID 113125489

IUPACethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCN(C(C)=O)c1ccc(CC)cc1
InChIInChI=1S/C22H26N2O4/c1-4-17-10-12-18(13-11-17)24(16(3)25)15-14-21(26)23-20-9-7-6-8-19(20)22(27)28-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,23,26)
InChIKeyLHOJMMGVDZATNY-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.81
Rot. Bonds8

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

ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate (PubChem CID 113125489) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate
PubChem CID113125489
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCN(C(C)=O)c1ccc(CC)cc1
InChIInChI=1S/C22H26N2O4/c1-4-17-10-12-18(13-11-17)24(16(3)25)15-14-21(26)23-20-9-7-6-8-19(20)22(27)28-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,23,26)
InChIKeyLHOJMMGVDZATNY-UHFFFAOYSA-N
XLogP3.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.81
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
ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
CID 113118881
ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate
CID 113118359
ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 113134619
ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate
CID 113124278
ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate
CID 113133362
3-(N-acetyl-4-ethylanilino)-N-(2,4-dimethylphenyl)propanamide
CID 113125415
3-(N-acetyl-4-ethoxyanilino)-N-(2-ethylphenyl)propanamide
CID 113129456
3-(N-acetyl-4-ethylanilino)-N-(2,4-difluorophenyl)propanamide
CID 113125479
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate
CID 113133381
ethyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 27844298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate?
The IUPAC name of ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate (CID 113125489) is ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCN(C(C)=O)c1ccc(CC)cc1.
What is the InChIKey of ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate?
The InChIKey is LHOJMMGVDZATNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-17-10-12-18(13-11-17)24(16(3)25)15-14-21(26)23-20-9-7-6-8-19(20)22(27)28-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,23,26).
What are the key properties of ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate?
ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.81, 8 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-4-ethylanilino)propanoylamino]benzoate is sourced from PubChem (CID 113125489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).