ethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate

C21H21N3O4 — CID 3239912

IUPACethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)c1
InChIInChI=1S/C21H21N3O4/c1-3-27-21(26)16-5-4-6-17(13-16)22-18(25)11-12-19-23-20(24-28-19)15-9-7-14(2)8-10-15/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)
InChIKeyOWCUATVFPMJQGG-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.79
Rot. Bonds7

About ethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate

ethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate (PubChem CID 3239912) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
PubChem CID3239912
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Nameethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)c1
InChIInChI=1S/C21H21N3O4/c1-3-27-21(26)16-5-4-6-17(13-16)22-18(25)11-12-19-23-20(24-28-19)15-9-7-14(2)8-10-15/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)
InChIKeyOWCUATVFPMJQGG-UHFFFAOYSA-N
XLogP3.79
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate (CID 3239912) is ethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)c1.
What is the InChIKey of ethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
The InChIKey is OWCUATVFPMJQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-27-21(26)16-5-4-6-17(13-16)22-18(25)11-12-19-23-20(24-28-19)15-9-7-14(2)8-10-15/h4-10,13H,3,11-12H2,1-2H3,(H,22,25).
What are the key properties of ethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
ethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate is sourced from PubChem (CID 3239912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).