1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C21H28IN3O — CID 109408451

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109408451) has the molecular formula C21H28IN3O and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 109408451
• Molecular Formula: C21H28IN3O
• Molecular Weight: 465.38 g/mol
• Exact Mass: 465.13
• IUPAC Name: 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CO)c1ccccc1)NCC1Cc2ccccc21.I
• InChI: InChI=1S/C21H27N3O.HI/c1-2-22-21(23-13-18-12-17-10-6-7-11-20(17)18)24-14-19(15-25)16-8-4-3-5-9-16;/h3-11,18-19,25H,2,12-15H2,1H3,(H2,22,23,24);1H
• InChIKey: WIKRQYFOWHKZRZ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 56.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.38
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109408451) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NCC1Cc2ccccc21.I.

What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The InChIKey is WIKRQYFOWHKZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.HI/c1-2-22-21(23-13-18-12-17-10-6-7-11-20(17)18)24-14-19(15-25)16-8-4-3-5-9-16;/h3-11,18-19,25H,2,12-15H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109408451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).