1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C23H31FIN3O2 — CID 111763594

About 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111763594) has the molecular formula C23H31FIN3O2 and a molecular weight of 527.42 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111763594
• Molecular Formula: C23H31FIN3O2
• Molecular Weight: 527.42 g/mol
• Exact Mass: 527.14
• IUPAC Name: 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(F)cc1)NCc1cccc(COC2CCOCC2)c1.I
• InChI: InChI=1S/C23H30FN3O2.HI/c1-25-23(26-12-9-18-5-7-21(24)8-6-18)27-16-19-3-2-4-20(15-19)17-29-22-10-13-28-14-11-22;/h2-8,15,22H,9-14,16-17H2,1H3,(H2,25,26,27);1H
• InChIKey: WJSFIOBSVVWZSG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	4.05
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 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111763594) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(F)cc1)NCc1cccc(COC2CCOCC2)c1.I.

What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is WJSFIOBSVVWZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2.HI/c1-25-23(26-12-9-18-5-7-21(24)8-6-18)27-16-19-3-2-4-20(15-19)17-29-22-10-13-28-14-11-22;/h2-8,15,22H,9-14,16-17H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 527.42 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111763594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).