1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C23H31FIN3O2 — CID 111169363

About 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111169363) has the molecular formula C23H31FIN3O2 and a molecular weight of 527.42 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111169363
• Molecular Formula: C23H31FIN3O2
• Molecular Weight: 527.42 g/mol
• Exact Mass: 527.14
• IUPAC Name: 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(OC)cc1)NCC1(c2ccc(F)cc2)CCOCC1.I
• InChI: InChI=1S/C23H30FN3O2.HI/c1-25-22(26-14-11-18-3-9-21(28-2)10-4-18)27-17-23(12-15-29-16-13-23)19-5-7-20(24)8-6-19;/h3-10H,11-17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: RIEDLMMGVIYQON-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	3.91
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-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111169363) is 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)cc1)NCC1(c2ccc(F)cc2)CCOCC1.I.

What is the InChIKey of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is RIEDLMMGVIYQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2.HI/c1-25-22(26-14-11-18-3-9-21(28-2)10-4-18)27-17-23(12-15-29-16-13-23)19-5-7-20(24)8-6-19;/h3-10H,11-17H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?

1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 527.42 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111169363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).