methyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate

C20H19N3O4 — CID 46266834

IUPACmethyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccccc1-c1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C20H19N3O4/c1-13-6-5-7-14(12-13)19-22-20(27-23-19)15-8-3-4-9-16(15)21-17(24)10-11-18(25)26-2/h3-9,12H,10-11H2,1-2H3,(H,21,24)
InChIKeyPQZRUWZRJSDPLB-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.60
Rot. Bonds6

About methyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate

methyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate (PubChem CID 46266834) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate
PubChem CID46266834
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namemethyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccccc1-c1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C20H19N3O4/c1-13-6-5-7-14(12-13)19-22-20(27-23-19)15-8-3-4-9-16(15)21-17(24)10-11-18(25)26-2/h3-9,12H,10-11H2,1-2H3,(H,21,24)
InChIKeyPQZRUWZRJSDPLB-UHFFFAOYSA-N
XLogP3.60
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylphenoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
CID 20896070
N-(2,3-dimethylphenyl)-2-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 50746105
2-(3-methylphenoxy)-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
CID 30331126
N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]formamide
CID 168653735
4-chloro-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]butanamide
CID 30333479
N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-methylpentanamide
CID 30333438
2-(4-methoxyphenyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
CID 4901930
N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hexanamide
CID 30333369
2-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-pyrimidin-2-ylacetamide
CID 50746144
2-(3,5-dimethylphenoxy)-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 30331365
3-methyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]butanamide
CID 39866205
5-(2-methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2243275

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate (CID 46266834) is methyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccccc1-c1nc(-c2cccc(C)c2)no1.
What is the InChIKey of methyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate?
The InChIKey is PQZRUWZRJSDPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-6-5-7-14(12-13)19-22-20(27-23-19)15-8-3-4-9-16(15)21-17(24)10-11-18(25)26-2/h3-9,12H,10-11H2,1-2H3,(H,21,24).
What are the key properties of methyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate?
methyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate has a molecular weight of 365.39 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-4-oxobutanoate is sourced from PubChem (CID 46266834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).