4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C22H25N3O5 — CID 86903779

About 4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86903779) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
• PubChem CID: 86903779
• Molecular Formula: C22H25N3O5
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.18
• IUPAC Name: 4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
• SMILES: CCN(CC(O)Cn1c(-c2ccccc2)noc1=O)CC1COc2ccccc2O1
• InChI: InChI=1S/C22H25N3O5/c1-2-24(14-18-15-28-19-10-6-7-11-20(19)29-18)12-17(26)13-25-21(23-30-22(25)27)16-8-4-3-5-9-16/h3-11,17-18,26H,2,12-15H2,1H3
• InChIKey: ABDKHAHYHVPJIT-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 89.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?

The IUPAC name of 4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86903779) is 4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?

The canonical SMILES for 4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is CCN(CC(O)Cn1c(-c2ccccc2)noc1=O)CC1COc2ccccc2O1.

What is the InChIKey of 4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?

The InChIKey is ABDKHAHYHVPJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-2-24(14-18-15-28-19-10-6-7-11-20(19)29-18)12-17(26)13-25-21(23-30-22(25)27)16-8-4-3-5-9-16/h3-11,17-18,26H,2,12-15H2,1H3.

What are the key properties of 4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?

4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 411.46 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86903779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).