3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide

C21H20ClN3O3 — CID 8874467

IUPAC3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C21H20ClN3O3/c1-4-11-25(21(26)16-6-5-14(2)18(22)12-16)13-19-23-20(24-28-19)15-7-9-17(27-3)10-8-15/h4-10,12H,1,11,13H2,2-3H3
InChIKeyYGBYKCLWKNHUIP-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.54
Rot. Bonds7

About 3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide

3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide (PubChem CID 8874467) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide
PubChem CID8874467
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C21H20ClN3O3/c1-4-11-25(21(26)16-6-5-14(2)18(22)12-16)13-19-23-20(24-28-19)15-7-9-17(27-3)10-8-15/h4-10,12H,1,11,13H2,2-3H3
InChIKeyYGBYKCLWKNHUIP-UHFFFAOYSA-N
XLogP4.54
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.54
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

3,4-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 18524783
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-prop-2-enoxy-N-prop-2-enylbenzamide
CID 8895053
2,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8836015
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-N-prop-2-enylfuran-3-carboxamide
CID 6462227
3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
CID 8895882
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
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzamide
CID 6463798
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide
CID 8874592
(2R)-2-(4-chloro-3-methylphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-prop-2-enylpropanamide
CID 8894930
2,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-prop-2-enylbenzamide
CID 8875297
2-chloro-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylbenzamide
CID 8874447

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide?
The IUPAC name of 3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide (CID 8874467) is 3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide?
The canonical SMILES for 3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide is C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide?
The InChIKey is YGBYKCLWKNHUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-4-11-25(21(26)16-6-5-14(2)18(22)12-16)13-19-23-20(24-28-19)15-7-9-17(27-3)10-8-15/h4-10,12H,1,11,13H2,2-3H3.
What are the key properties of 3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide?
3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide has a molecular weight of 397.86 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 8874467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).