1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea

C20H21ClN4O3 — CID 53055221

About 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea

1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea (PubChem CID 53055221) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea
• PubChem CID: 53055221
• Molecular Formula: C20H21ClN4O3
• Molecular Weight: 400.87 g/mol
• Exact Mass: 400.13
• IUPAC Name: 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea
• SMILES: Cc1ccccc1NC(=O)N(C)CCc1noc(COc2ccc(Cl)cc2)n1
• InChI: InChI=1S/C20H21ClN4O3/c1-14-5-3-4-6-17(14)22-20(26)25(2)12-11-18-23-19(28-24-18)13-27-16-9-7-15(21)8-10-16/h3-10H,11-13H2,1-2H3,(H,22,26)
• InChIKey: CCOXYHZHPRGLHH-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.87
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea?

The IUPAC name of 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea (CID 53055221) is 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea.

What is the SMILES notation for 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea?

The canonical SMILES for 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)N(C)CCc1noc(COc2ccc(Cl)cc2)n1.

What is the InChIKey of 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea?

The InChIKey is CCOXYHZHPRGLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-14-5-3-4-6-17(14)22-20(26)25(2)12-11-18-23-19(28-24-18)13-27-16-9-7-15(21)8-10-16/h3-10H,11-13H2,1-2H3,(H,22,26).

What are the key properties of 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea?

1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea has a molecular weight of 400.87 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea is sourced from PubChem (CID 53055221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).