4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide

C22H25N3O4 — CID 666498

IUPAC4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide
SMILESCOc1ccc(-c2noc(CCCC(=O)NCCc3ccccc3)n2)cc1OC
InChIInChI=1S/C22H25N3O4/c1-27-18-12-11-17(15-19(18)28-2)22-24-21(29-25-22)10-6-9-20(26)23-14-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3,(H,23,26)
InChIKeyYSQBHMPQCSQMJH-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.44
Rot. Bonds10

About 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide

4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide (PubChem CID 666498) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide
PubChem CID666498
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide
SMILESCOc1ccc(-c2noc(CCCC(=O)NCCc3ccccc3)n2)cc1OC
InChIInChI=1S/C22H25N3O4/c1-27-18-12-11-17(15-19(18)28-2)22-24-21(29-25-22)10-6-9-20(26)23-14-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3,(H,23,26)
InChIKeyYSQBHMPQCSQMJH-UHFFFAOYSA-N
XLogP3.44
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide (CID 666498) is 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide is COc1ccc(-c2noc(CCCC(=O)NCCc3ccccc3)n2)cc1OC.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide?
The InChIKey is YSQBHMPQCSQMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-27-18-12-11-17(15-19(18)28-2)22-24-21(29-25-22)10-6-9-20(26)23-14-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3,(H,23,26).
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide?
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 395.46 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 666498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).