3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

C22H23N3O5 — CID 24818897

About 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 24818897) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• PubChem CID: 24818897
• Molecular Formula: C22H23N3O5
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.16
• IUPAC Name: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• SMILES: COc1ccc(CCNC(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)cc1
• InChI: InChI=1S/C22H23N3O5/c1-27-17-5-2-15(3-6-17)10-11-23-20(26)8-9-21-24-25-22(30-21)13-16-4-7-18-19(12-16)29-14-28-18/h2-7,12H,8-11,13-14H2,1H3,(H,23,26)
• InChIKey: NZEMSVAEBHEOTH-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 95.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?

The IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 24818897) is 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?

The canonical SMILES for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)cc1.

What is the InChIKey of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?

The InChIKey is NZEMSVAEBHEOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-27-17-5-2-15(3-6-17)10-11-23-20(26)8-9-21-24-25-22(30-21)13-16-4-7-18-19(12-16)29-14-28-18/h2-7,12H,8-11,13-14H2,1H3,(H,23,26).

What are the key properties of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?

3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 409.44 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 24818897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).