3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea

C25H29N5O5 — CID 50828458

About 3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea

3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 50828458) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
• PubChem CID: 50828458
• Molecular Formula: C25H29N5O5
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.22
• IUPAC Name: 3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
• SMILES: CCOc1ccccc1NC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCOCC3)cc2)n1
• InChI: InChI=1S/C25H29N5O5/c1-3-34-21-7-5-4-6-20(21)26-25(32)29(2)13-12-22-27-23(35-28-22)18-8-10-19(11-9-18)24(31)30-14-16-33-17-15-30/h4-11H,3,12-17H2,1-2H3,(H,26,32)
• InChIKey: MLBSEHHEZXYOOE-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 110.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

The IUPAC name of 3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 50828458) is 3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

What is the SMILES notation for 3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

The canonical SMILES for 3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea is CCOc1ccccc1NC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCOCC3)cc2)n1.

What is the InChIKey of 3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

The InChIKey is MLBSEHHEZXYOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-3-34-21-7-5-4-6-20(21)26-25(32)29(2)13-12-22-27-23(35-28-22)18-8-10-19(11-9-18)24(31)30-14-16-33-17-15-30/h4-11H,3,12-17H2,1-2H3,(H,26,32).

What are the key properties of 3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 479.54 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 50828458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).