1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide

C22H28IN5O — CID 109389420

About 1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide

1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109389420) has the molecular formula C22H28IN5O and a molecular weight of 505.40 g/mol. Its IUPAC name is 1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109389420
• Molecular Formula: C22H28IN5O
• Molecular Weight: 505.40 g/mol
• Exact Mass: 505.13
• IUPAC Name: 1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1noc(C)n1)NCC(Cc1ccccc1)c1ccccc1.I
• InChI: InChI=1S/C22H27N5O.HI/c1-3-23-22(25-16-21-26-17(2)28-27-21)24-15-20(19-12-8-5-9-13-19)14-18-10-6-4-7-11-18;/h4-13,20H,3,14-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: NRZKAOXWEMBYFO-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 75.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (CID 109389420) is 1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1noc(C)n1)NCC(Cc1ccccc1)c1ccccc1.I.

What is the InChIKey of 1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is NRZKAOXWEMBYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.HI/c1-3-23-22(25-16-21-26-17(2)28-27-21)24-15-20(19-12-8-5-9-13-19)14-18-10-6-4-7-11-18;/h4-13,20H,3,14-16H2,1-2H3,(H2,23,24,25);1H.

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

1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109389420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).