1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

C16H30N4O3 — CID 111455473

About 1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea (PubChem CID 111455473) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• PubChem CID: 111455473
• Molecular Formula: C16H30N4O3
• Molecular Weight: 326.44 g/mol
• Exact Mass: 326.23
• IUPAC Name: 1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• SMILES: Cc1noc(C(NC(=O)NCC(C)(O)CCC(C)C)C(C)C)n1
• InChI: InChI=1S/C16H30N4O3/c1-10(2)7-8-16(6,22)9-17-15(21)19-13(11(3)4)14-18-12(5)20-23-14/h10-11,13,22H,7-9H2,1-6H3,(H2,17,19,21)
• InChIKey: CEECYQPRXPGVGV-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 100.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.44
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea?

The IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea (CID 111455473) is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea.

What is the SMILES notation for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea?

The canonical SMILES for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea is Cc1noc(C(NC(=O)NCC(C)(O)CCC(C)C)C(C)C)n1.

What is the InChIKey of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea?

The InChIKey is CEECYQPRXPGVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-10(2)7-8-16(6,22)9-17-15(21)19-13(11(3)4)14-18-12(5)20-23-14/h10-11,13,22H,7-9H2,1-6H3,(H2,17,19,21).

What are the key properties of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea?

1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea has a molecular weight of 326.44 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea is sourced from PubChem (CID 111455473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).