[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate

C22H23N3O5 — CID 55492956

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate
SMILESCCOc1ccccc1-c1noc(COC(=O)CC(C)NC(=O)c2ccccc2)n1
InChIInChI=1S/C22H23N3O5/c1-3-28-18-12-8-7-11-17(18)21-24-19(30-25-21)14-29-20(26)13-15(2)23-22(27)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,23,27)
InChIKeyBFBJWTGQZFDTIT-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.39
Rot. Bonds9

About [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate (PubChem CID 55492956) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate
PubChem CID55492956
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate
SMILESCCOc1ccccc1-c1noc(COC(=O)CC(C)NC(=O)c2ccccc2)n1
InChIInChI=1S/C22H23N3O5/c1-3-28-18-12-8-7-11-17(18)21-24-19(30-25-21)14-29-20(26)13-15(2)23-22(27)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,23,27)
InChIKeyBFBJWTGQZFDTIT-UHFFFAOYSA-N
XLogP3.39
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 41296954
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-chlorophenyl)sulfanylacetate
CID 41404824
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 16595659
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 16591885
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylfuran-2-carboxylate
CID 41489872
1-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 115534463
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 16591894
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 30136255
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloroquinoline-4-carboxylate
CID 55492448
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate
CID 16595617
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16596052
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
CID 55561765

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate (CID 55492956) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate is CCOc1ccccc1-c1noc(COC(=O)CC(C)NC(=O)c2ccccc2)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate?
The InChIKey is BFBJWTGQZFDTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-28-18-12-8-7-11-17(18)21-24-19(30-25-21)14-29-20(26)13-15(2)23-22(27)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,23,27).
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate has a molecular weight of 409.44 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate is sourced from PubChem (CID 55492956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).