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

C21H22N4O4 — CID 32637808

IUPAC3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide
SMILESCCOc1ccc(-c2noc(CCC(=O)NCc3cccc(C(N)=O)c3)n2)cc1
InChIInChI=1S/C21H22N4O4/c1-2-28-17-8-6-15(7-9-17)21-24-19(29-25-21)11-10-18(26)23-13-14-4-3-5-16(12-14)20(22)27/h3-9,12H,2,10-11,13H2,1H3,(H2,22,27)(H,23,26)
InChIKeyXXMKDNKDFHOEAO-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.48
Rot. Bonds9

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

3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide (PubChem CID 32637808) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide
PubChem CID32637808
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide
SMILESCCOc1ccc(-c2noc(CCC(=O)NCc3cccc(C(N)=O)c3)n2)cc1
InChIInChI=1S/C21H22N4O4/c1-2-28-17-8-6-15(7-9-17)21-24-19(29-25-21)11-10-18(26)23-13-14-4-3-5-16(12-14)20(22)27/h3-9,12H,2,10-11,13H2,1H3,(H2,22,27)(H,23,26)
InChIKeyXXMKDNKDFHOEAO-UHFFFAOYSA-N
XLogP2.48
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide
CID 46588266
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 39632964
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide
CID 55840052
N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17442023
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]propanamide
CID 46461382
3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-propylbenzamide
CID 55705925
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 37266459
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-enylpropanamide
CID 46586148
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide
CID 55836397
N-[2-(tert-butylamino)-2-oxoethyl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 39638742
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]propanamide
CID 46455974
N-[(2-ethoxy-4-pyridinyl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55707848

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide?
The IUPAC name of 3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide (CID 32637808) is 3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide.
What is the SMILES notation for 3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide?
The canonical SMILES for 3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide is CCOc1ccc(-c2noc(CCC(=O)NCc3cccc(C(N)=O)c3)n2)cc1.
What is the InChIKey of 3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide?
The InChIKey is XXMKDNKDFHOEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-2-28-17-8-6-15(7-9-17)21-24-19(29-25-21)11-10-18(26)23-13-14-4-3-5-16(12-14)20(22)27/h3-9,12H,2,10-11,13H2,1H3,(H2,22,27)(H,23,26).
What are the key properties of 3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide?
3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide has a molecular weight of 394.43 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide is sourced from PubChem (CID 32637808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).