2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide

C21H22ClN3O3 — CID 132661134

IUPAC2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
SMILESCCC(Oc1ccc(Cl)c(C)c1)C(=O)NCc1nc(-c2ccc(C)cc2)no1
InChIInChI=1S/C21H22ClN3O3/c1-4-18(27-16-9-10-17(22)14(3)11-16)21(26)23-12-19-24-20(25-28-19)15-7-5-13(2)6-8-15/h5-11,18H,4,12H2,1-3H3,(H,23,26)
InChIKeyLLGHZBXMCHBTTI-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.48
Rot. Bonds7

About 2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide

2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide (PubChem CID 132661134) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
PubChem CID132661134
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
SMILESCCC(Oc1ccc(Cl)c(C)c1)C(=O)NCc1nc(-c2ccc(C)cc2)no1
InChIInChI=1S/C21H22ClN3O3/c1-4-18(27-16-9-10-17(22)14(3)11-16)21(26)23-12-19-24-20(25-28-19)15-7-5-13(2)6-8-15/h5-11,18H,4,12H2,1-3H3,(H,23,26)
InChIKeyLLGHZBXMCHBTTI-UHFFFAOYSA-N
XLogP4.48
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide with MolForge

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Related Compounds

2-(4-methoxyphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132657251
2-(3-chlorophenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132658213
2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132663051
2-(2,5-dimethylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132656930
2-(4-chloro-3-methylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 13232165
2-(3-chlorophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132658212
(2R)-2-(4-tert-butylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 97267578
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide
CID 132661143
2-(4-chloro-3-methylphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
CID 53289156
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133235464
(2R)-2-(2,4-dichlorophenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 8874789
(2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 8894962

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide (CID 132661134) is 2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide is CCC(Oc1ccc(Cl)c(C)c1)C(=O)NCc1nc(-c2ccc(C)cc2)no1.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide?
The InChIKey is LLGHZBXMCHBTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-4-18(27-16-9-10-17(22)14(3)11-16)21(26)23-12-19-24-20(25-28-19)15-7-5-13(2)6-8-15/h5-11,18H,4,12H2,1-3H3,(H,23,26).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide?
2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide has a molecular weight of 399.88 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide is sourced from PubChem (CID 132661134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).