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

C21H23ClN4O3 — CID 20930883

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

3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 20930883) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
• PubChem CID: 20930883
• Molecular Formula: C21H23ClN4O3
• Molecular Weight: 414.89 g/mol
• Exact Mass: 414.15
• IUPAC Name: 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
• SMILES: Cc1cccc(OCc2nc(CCN(C)C(=O)Nc3ccc(C)cc3Cl)no2)c1
• InChI: InChI=1S/C21H23ClN4O3/c1-14-5-4-6-16(11-14)28-13-20-24-19(25-29-20)9-10-26(3)21(27)23-18-8-7-15(2)12-17(18)22/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,27)
• InChIKey: NQIBNPCKGRHHLQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.89
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 20930883) is 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

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

The canonical SMILES for 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea is Cc1cccc(OCc2nc(CCN(C)C(=O)Nc3ccc(C)cc3Cl)no2)c1.

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

The InChIKey is NQIBNPCKGRHHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-14-5-4-6-16(11-14)28-13-20-24-19(25-29-20)9-10-26(3)21(27)23-18-8-7-15(2)12-17(18)22/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,27).

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

3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 414.89 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 20930883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).