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

C21H24N4O3 — CID 53055244

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

3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 53055244) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
• PubChem CID: 53055244
• Molecular Formula: C21H24N4O3
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.18
• IUPAC Name: 3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
• SMILES: Cc1cc(C)cc(NC(=O)N(C)CCc2noc(COc3ccccc3)n2)c1
• InChI: InChI=1S/C21H24N4O3/c1-15-11-16(2)13-17(12-15)22-21(26)25(3)10-9-19-23-20(28-24-19)14-27-18-7-5-4-6-8-18/h4-8,11-13H,9-10,14H2,1-3H3,(H,22,26)
• InChIKey: PLWQVBRXXXJBKD-UHFFFAOYSA-N
• XLogP: 3.97
• 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	380.45
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 53055244) is 3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea.

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

The canonical SMILES for 3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea is Cc1cc(C)cc(NC(=O)N(C)CCc2noc(COc3ccccc3)n2)c1.

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

The InChIKey is PLWQVBRXXXJBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-15-11-16(2)13-17(12-15)22-21(26)25(3)10-9-19-23-20(28-24-19)14-27-18-7-5-4-6-8-18/h4-8,11-13H,9-10,14H2,1-3H3,(H,22,26).

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

3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 380.45 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 53055244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).