2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide

C22H27FIN5 — CID 111796752

About 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide

2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111796752) has the molecular formula C22H27FIN5 and a molecular weight of 507.40 g/mol. Its IUPAC name is 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111796752
• Molecular Formula: C22H27FIN5
• Molecular Weight: 507.40 g/mol
• Exact Mass: 507.13
• IUPAC Name: 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nccn1Cc1ccccc1)NCCc1ccccc1F.I
• InChI: InChI=1S/C22H26FN5.HI/c1-2-24-22(26-13-12-19-10-6-7-11-20(19)23)27-16-21-25-14-15-28(21)17-18-8-4-3-5-9-18;/h3-11,14-15H,2,12-13,16-17H2,1H3,(H2,24,26,27);1H
• InChIKey: GCGGVOONRCIFAM-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.40
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111796752) is 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1nccn1Cc1ccccc1)NCCc1ccccc1F.I.

What is the InChIKey of 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?

The InChIKey is GCGGVOONRCIFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5.HI/c1-2-24-22(26-13-12-19-10-6-7-11-20(19)23)27-16-21-25-14-15-28(21)17-18-8-4-3-5-9-18;/h3-11,14-15H,2,12-13,16-17H2,1H3,(H2,24,26,27);1H.

What are the key properties of 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?

2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 507.40 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111796752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).