1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol

C25H33N3O6 — CID 46015533

About 1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol

1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol (PubChem CID 46015533) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is 1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol
• PubChem CID: 46015533
• Molecular Formula: C25H33N3O6
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.24
• IUPAC Name: 1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol
• SMILES: CCOCC(O)CN(CCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1)Cc1ccccc1
• InChI: InChI=1S/C25H33N3O6/c1-5-33-17-20(29)16-28(15-18-9-7-6-8-10-18)12-11-23-26-25(27-34-23)19-13-21(30-2)24(32-4)22(14-19)31-3/h6-10,13-14,20,29H,5,11-12,15-17H2,1-4H3
• InChIKey: YTZLUPYSXDZNDS-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 99.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol?

The IUPAC name of 1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol (CID 46015533) is 1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol.

What is the SMILES notation for 1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol?

The canonical SMILES for 1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol is CCOCC(O)CN(CCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1)Cc1ccccc1.

What is the InChIKey of 1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol?

The InChIKey is YTZLUPYSXDZNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-5-33-17-20(29)16-28(15-18-9-7-6-8-10-18)12-11-23-26-25(27-34-23)19-13-21(30-2)24(32-4)22(14-19)31-3/h6-10,13-14,20,29H,5,11-12,15-17H2,1-4H3.

What are the key properties of 1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol?

1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol has a molecular weight of 471.55 g/mol, XLogP of 3.20, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 46015533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).