1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide

C23H30IN5O2 — CID 109410124

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109410124) has the molecular formula C23H30IN5O2 and a molecular weight of 535.43 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109410124
• Molecular Formula: C23H30IN5O2
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.14
• IUPAC Name: 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCCc1noc(-c2cccc(CN/C(=N/C)NCC(CO)c3ccccc3)c2)n1.I
• InChI: InChI=1S/C23H29N5O2.HI/c1-3-8-21-27-22(30-28-21)19-12-7-9-17(13-19)14-25-23(24-2)26-15-20(16-29)18-10-5-4-6-11-18;/h4-7,9-13,20,29H,3,8,14-16H2,1-2H3,(H2,24,25,26);1H
• InChIKey: HVNNCYXVAVQWSL-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 95.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 109410124) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide is CCCc1noc(-c2cccc(CN/C(=N/C)NCC(CO)c3ccccc3)c2)n1.I.

What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is HVNNCYXVAVQWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.HI/c1-3-8-21-27-22(30-28-21)19-12-7-9-17(13-19)14-25-23(24-2)26-15-20(16-29)18-10-5-4-6-11-18;/h4-7,9-13,20,29H,3,8,14-16H2,1-2H3,(H2,24,25,26);1H.

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

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109410124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).