3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

C21H22ClN3O4 — CID 9270126

IUPAC3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1OC
InChIInChI=1S/C21H22ClN3O4/c1-27-17-8-3-14(13-18(17)28-2)11-12-23-19(26)9-10-20-24-21(25-29-20)15-4-6-16(22)7-5-15/h3-8,13H,9-12H2,1-2H3,(H,23,26)
InChIKeyVVANJEOXVRKKDF-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.70
Rot. Bonds9

About 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (PubChem CID 9270126) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
PubChem CID9270126
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1OC
InChIInChI=1S/C21H22ClN3O4/c1-27-17-8-3-14(13-18(17)28-2)11-12-23-19(26)9-10-20-24-21(25-29-20)15-4-6-16(22)7-5-15/h3-8,13H,9-12H2,1-2H3,(H,23,26)
InChIKeyVVANJEOXVRKKDF-UHFFFAOYSA-N
XLogP3.70
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9270064
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760289
N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17442023
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111814891
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18117951
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pentylpropanamide
CID 18108283
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9270323
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 24622416
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 46450541
N-[2-(4-fluorophenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51310068
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 110330836
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-methoxyphenyl)propyl]butanamide
CID 55919632

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (CID 9270126) is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1OC.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The InChIKey is VVANJEOXVRKKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-27-17-8-3-14(13-18(17)28-2)11-12-23-19(26)9-10-20-24-21(25-29-20)15-4-6-16(22)7-5-15/h3-8,13H,9-12H2,1-2H3,(H,23,26).
What are the key properties of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 415.88 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 9270126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).