1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea

C21H22N4O4 — CID 90562248

About 1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea

1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea (PubChem CID 90562248) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea
• PubChem CID: 90562248
• Molecular Formula: C21H22N4O4
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.16
• IUPAC Name: 1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea
• SMILES: COc1cccc(NC(=O)Nc2ccccc2Cc2nc(C3CC3)no2)c1OC
• InChI: InChI=1S/C21H22N4O4/c1-27-17-9-5-8-16(19(17)28-2)23-21(26)22-15-7-4-3-6-14(15)12-18-24-20(25-29-18)13-10-11-13/h3-9,13H,10-12H2,1-2H3,(H2,22,23,26)
• InChIKey: JEXYFXKYDFSCGE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 98.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea?

The IUPAC name of 1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea (CID 90562248) is 1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea.

What is the SMILES notation for 1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea?

The canonical SMILES for 1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccccc2Cc2nc(C3CC3)no2)c1OC.

What is the InChIKey of 1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea?

The InChIKey is JEXYFXKYDFSCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-27-17-9-5-8-16(19(17)28-2)23-21(26)22-15-7-4-3-6-14(15)12-18-24-20(25-29-18)13-10-11-13/h3-9,13H,10-12H2,1-2H3,(H2,22,23,26).

What are the key properties of 1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea?

1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea has a molecular weight of 394.43 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(2,3-dimethoxyphenyl)urea is sourced from PubChem (CID 90562248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).