N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide

C21H22ClN3O3 — CID 132661143

IUPACN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide
SMILESCCC(Oc1cc(C)ccc1C)C(=O)NCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C21H22ClN3O3/c1-4-17(27-18-11-13(2)9-10-14(18)3)21(26)23-12-19-24-20(25-28-19)15-7-5-6-8-16(15)22/h5-11,17H,4,12H2,1-3H3,(H,23,26)
InChIKeyCQSKEZYFKNWTKQ-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.48
Rot. Bonds7

About N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide

N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide (PubChem CID 132661143) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide
PubChem CID132661143
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide
SMILESCCC(Oc1cc(C)ccc1C)C(=O)NCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C21H22ClN3O3/c1-4-17(27-18-11-13(2)9-10-14(18)3)21(26)23-12-19-24-20(25-28-19)15-7-5-6-8-16(15)22/h5-11,17H,4,12H2,1-3H3,(H,23,26)
InChIKeyCQSKEZYFKNWTKQ-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

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Related Compounds

2-(2,5-dimethylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132656930
(2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenoxy)butanamide
CID 97267545
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-fluorophenoxy)butanamide
CID 50874934
2-(4-chloro-3-methylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132661134
(2R)-2-(2-chlorophenoxy)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 97267412
(2R)-2-amino-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 124500623
N-(2-chlorophenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 132760463
2-(3-chlorophenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132658213
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 132661146
2-(3-chlorophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132658212
N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133186701
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 6492197

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide?
The IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide (CID 132661143) is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide?
The canonical SMILES for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide is CCC(Oc1cc(C)ccc1C)C(=O)NCc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide?
The InChIKey is CQSKEZYFKNWTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-4-17(27-18-11-13(2)9-10-14(18)3)21(26)23-12-19-24-20(25-28-19)15-7-5-6-8-16(15)22/h5-11,17H,4,12H2,1-3H3,(H,23,26).
What are the key properties of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide?
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)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 N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)butanamide is sourced from PubChem (CID 132661143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).