2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

C22H25FIN5 — CID 111721416

About 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (PubChem CID 111721416) has the molecular formula C22H25FIN5 and a molecular weight of 505.38 g/mol. Its IUPAC name is 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
• PubChem CID: 111721416
• Molecular Formula: C22H25FIN5
• Molecular Weight: 505.38 g/mol
• Exact Mass: 505.11
• IUPAC Name: 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
• SMILES: Cc1nccn1-c1ccc(C/N=C(\N)Nc2cccc3c2CCCC3)cc1F.I
• InChI: InChI=1S/C22H24FN5.HI/c1-15-25-11-12-28(15)21-10-9-16(13-19(21)23)14-26-22(24)27-20-8-4-6-17-5-2-3-7-18(17)20;/h4,6,8-13H,2-3,5,7,14H2,1H3,(H3,24,26,27);1H
• InChIKey: ULACDAXEYXICCD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 68.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	4.74
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-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The IUPAC name of 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (CID 111721416) is 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is Cc1nccn1-c1ccc(C/N=C(\N)Nc2cccc3c2CCCC3)cc1F.I.

What is the InChIKey of 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The InChIKey is ULACDAXEYXICCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5.HI/c1-15-25-11-12-28(15)21-10-9-16(13-19(21)23)14-26-22(24)27-20-8-4-6-17-5-2-3-7-18(17)20;/h4,6,8-13H,2-3,5,7,14H2,1H3,(H3,24,26,27);1H.

What are the key properties of 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide has a molecular weight of 505.38 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is sourced from PubChem (CID 111721416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).