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

C22H22ClN3O3 — CID 8874885

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-prop-2-enylacetamide
SMILESC=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1cc(C)ccc1C
InChIInChI=1S/C22H22ClN3O3/c1-4-11-26(21(27)14-28-19-12-15(2)5-6-16(19)3)13-20-24-22(25-29-20)17-7-9-18(23)10-8-17/h4-10,12H,1,11,13-14H2,2-3H3
InChIKeyKQDCIPCCGSWRMQ-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.60
Rot. Bonds8

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

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-prop-2-enylacetamide (PubChem CID 8874885) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-prop-2-enylacetamide
PubChem CID8874885
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-prop-2-enylacetamide
SMILESC=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1cc(C)ccc1C
InChIInChI=1S/C22H22ClN3O3/c1-4-11-26(21(27)14-28-19-12-15(2)5-6-16(19)3)13-20-24-22(25-29-20)17-7-9-18(23)10-8-17/h4-10,12H,1,11,13-14H2,2-3H3
InChIKeyKQDCIPCCGSWRMQ-UHFFFAOYSA-N
XLogP4.60
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8874485
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide
CID 8894556
5-chloro-2-methoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8875248
3-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8835655
2-(2,4-dimethylphenoxy)-N-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 8836537
2-(4-chlorophenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8874634
2,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8836015
3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide
CID 8874467
2-(2,4-dichlorophenoxy)-N-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 8836569
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-methylbutanamide
CID 132664455
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)-N-methylacetamide
CID 8875008
2,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-prop-2-enylbenzamide
CID 8875297

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-prop-2-enylacetamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-prop-2-enylacetamide (CID 8874885) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-prop-2-enylacetamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-prop-2-enylacetamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-prop-2-enylacetamide is C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1cc(C)ccc1C.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-prop-2-enylacetamide?
The InChIKey is KQDCIPCCGSWRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-4-11-26(21(27)14-28-19-12-15(2)5-6-16(19)3)13-20-24-22(25-29-20)17-7-9-18(23)10-8-17/h4-10,12H,1,11,13-14H2,2-3H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-prop-2-enylacetamide?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-prop-2-enylacetamide has a molecular weight of 411.89 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-prop-2-enylacetamide is sourced from PubChem (CID 8874885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).