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

C23H30FIN4O — CID 111721266

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

2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (PubChem CID 111721266) has the molecular formula C23H30FIN4O and a molecular weight of 524.42 g/mol. Its IUPAC name is 2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
• PubChem CID: 111721266
• Molecular Formula: C23H30FIN4O
• Molecular Weight: 524.42 g/mol
• Exact Mass: 524.14
• IUPAC Name: 2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
• SMILES: I.N/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C23H29FN4O.HI/c24-20-14-16(8-9-22(20)28-12-10-18(29)11-13-28)15-26-23(25)27-21-7-3-5-17-4-1-2-6-19(17)21;/h3,5,7-9,14,18,29H,1-2,4,6,10-13,15H2,(H3,25,26,27);1H
• InChIKey: DLOGTPFREJGJSE-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 73.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
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-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The IUPAC name of 2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (CID 111721266) is 2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is I.N/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)Nc1cccc2c1CCCC2.

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

The InChIKey is DLOGTPFREJGJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O.HI/c24-20-14-16(8-9-22(20)28-12-10-18(29)11-13-28)15-26-23(25)27-21-7-3-5-17-4-1-2-6-19(17)21;/h3,5,7-9,14,18,29H,1-2,4,6,10-13,15H2,(H3,25,26,27);1H.

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

2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide has a molecular weight of 524.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is sourced from PubChem (CID 111721266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).