2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine

C₁₉H₂₉N₅O₃ — CID 109416836

About 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine

2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109416836) has the molecular formula C₁₉H₂₉N₅O₃ and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

• Compound Name: 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
• PubChem CID: 109416836
• Molecular Formula: C₁₉H₂₉N₅O₃
• Molecular Weight: 375.47 g/mol
• Exact Mass: 375.23
• IUPAC Name: 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
• SMILES: CCN/C(=N\Cc1nc(C(C)OCC)no1)NCC(C)(O)c1ccccc1
• InChI: InChI=1S/C19H29N5O3/c1-5-20-18(22-13-19(4,25)15-10-8-7-9-11-15)21-12-16-23-17(24-27-16)14(3)26-6-2/h7-11,14,25H,5-6,12-13H2,1-4H3,(H2,20,21,22)
• InChIKey: STJUBRATGBHTPT-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 104.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.47
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?

The IUPAC name of 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine (CID 109416836) is 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine.

What is the SMILES notation for 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?

The canonical SMILES for 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\Cc1nc(C(C)OCC)no1)NCC(C)(O)c1ccccc1.

What is the InChIKey of 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?

The InChIKey is STJUBRATGBHTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-5-20-18(22-13-19(4,25)15-10-8-7-9-11-15)21-12-16-23-17(24-27-16)14(3)26-6-2/h7-11,14,25H,5-6,12-13H2,1-4H3,(H2,20,21,22).

What are the key properties of 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?

2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 375.47 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109416836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 109416836 — identifiers, structure, computed properties (public domain)

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