[2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate

C26H33N3O4 — CID 42838949

About [2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate

[2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate (PubChem CID 42838949) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is [2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate
• PubChem CID: 42838949
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: [2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate
• SMILES: CCCC(=O)OCC(O)CN(CCc1ccccc1)CCc1nc(-c2ccc(C)cc2)no1
• InChI: InChI=1S/C26H33N3O4/c1-3-7-25(31)32-19-23(30)18-29(16-14-21-8-5-4-6-9-21)17-15-24-27-26(28-33-24)22-12-10-20(2)11-13-22/h4-6,8-13,23,30H,3,7,14-19H2,1-2H3
• InChIKey: DNJCTOLHDRCWLI-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate?

The IUPAC name of [2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate (CID 42838949) is [2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate.

What is the SMILES notation for [2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate?

The canonical SMILES for [2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate is CCCC(=O)OCC(O)CN(CCc1ccccc1)CCc1nc(-c2ccc(C)cc2)no1.

What is the InChIKey of [2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate?

The InChIKey is DNJCTOLHDRCWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-3-7-25(31)32-19-23(30)18-29(16-14-21-8-5-4-6-9-21)17-15-24-27-26(28-33-24)22-12-10-20(2)11-13-22/h4-6,8-13,23,30H,3,7,14-19H2,1-2H3.

What are the key properties of [2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate?

[2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate has a molecular weight of 451.57 g/mol, XLogP of 3.84, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate is sourced from PubChem (CID 42838949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).