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

C21H24N4O3 — CID 53055373

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

3-benzyl-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 53055373) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-benzyl-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
• PubChem CID: 53055373
• Molecular Formula: C21H24N4O3
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.18
• IUPAC Name: 3-benzyl-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
• SMILES: Cc1cccc(OCc2nc(CCN(C)C(=O)NCc3ccccc3)no2)c1
• InChI: InChI=1S/C21H24N4O3/c1-16-7-6-10-18(13-16)27-15-20-23-19(24-28-20)11-12-25(2)21(26)22-14-17-8-4-3-5-9-17/h3-10,13H,11-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: TZNJLJVMGJJHJU-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 53055373) is 3-benzyl-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

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

The canonical SMILES for 3-benzyl-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea is Cc1cccc(OCc2nc(CCN(C)C(=O)NCc3ccccc3)no2)c1.

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

The InChIKey is TZNJLJVMGJJHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-16-7-6-10-18(13-16)27-15-20-23-19(24-28-20)11-12-25(2)21(26)22-14-17-8-4-3-5-9-17/h3-10,13H,11-12,14-15H2,1-2H3,(H,22,26).

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

3-benzyl-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 380.45 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 53055373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).