ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate

C18H17N3O4 — CID 20881451

IUPACethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(-c2ccc(OC)cc2)no1
InChIInChI=1S/C18H17N3O4/c1-3-24-17(22)14-6-4-5-7-15(14)19-18-20-16(21-25-18)12-8-10-13(23-2)11-9-12/h4-11H,3H2,1-2H3,(H,19,20,21)
InChIKeyQGZULOMPMLWIAH-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.67
Rot. Bonds6

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

ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate (PubChem CID 20881451) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate
PubChem CID20881451
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Nameethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(-c2ccc(OC)cc2)no1
InChIInChI=1S/C18H17N3O4/c1-3-24-17(22)14-6-4-5-7-15(14)19-18-20-16(21-25-18)12-8-10-13(23-2)11-9-12/h4-11H,3H2,1-2H3,(H,19,20,21)
InChIKeyQGZULOMPMLWIAH-UHFFFAOYSA-N
XLogP3.67
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenyl)-N-(2-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 20881484
ethyl 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate
CID 20881472
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427
ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930767
ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710
N-(4-ethylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 71686701
ethyl 4-[[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate
CID 20952719
ethyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112879132
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663
1-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]phenyl]ethanone
CID 20952694
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate (CID 20881451) is ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nc(-c2ccc(OC)cc2)no1.
What is the InChIKey of ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate?
The InChIKey is QGZULOMPMLWIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-3-24-17(22)14-6-4-5-7-15(14)19-18-20-16(21-25-18)12-8-10-13(23-2)11-9-12/h4-11H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate?
ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate has a molecular weight of 339.35 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate is sourced from PubChem (CID 20881451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).