1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide

C23H31FIN3O — CID 111620739

About 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide

1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111620739) has the molecular formula C23H31FIN3O and a molecular weight of 511.42 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111620739
• Molecular Formula: C23H31FIN3O
• Molecular Weight: 511.42 g/mol
• Exact Mass: 511.15
• IUPAC Name: 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(F)c(C)c1)NCC1CCCOC1c1ccc(C)cc1.I
• InChI: InChI=1S/C23H30FN3O.HI/c1-16-6-9-19(10-7-16)22-20(5-4-12-28-22)15-27-23(25-3)26-14-18-8-11-21(24)17(2)13-18;/h6-11,13,20,22H,4-5,12,14-15H2,1-3H3,(H2,25,26,27);1H
• InChIKey: VXTSJOGAXBBSGH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (CID 111620739) is 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(F)c(C)c1)NCC1CCCOC1c1ccc(C)cc1.I.

What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is VXTSJOGAXBBSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O.HI/c1-16-6-9-19(10-7-16)22-20(5-4-12-28-22)15-27-23(25-3)26-14-18-8-11-21(24)17(2)13-18;/h6-11,13,20,22H,4-5,12,14-15H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 511.42 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).