1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide

C23H32FIN4O2 — CID 111844758

About 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111844758) has the molecular formula C23H32FIN4O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111844758
• Molecular Formula: C23H32FIN4O2
• Molecular Weight: 542.44 g/mol
• Exact Mass: 542.16
• IUPAC Name: 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccc(OCCN2CCOCC2)c1)NCc1ccc(C)c(F)c1.I
• InChI: InChI=1S/C23H31FN4O2.HI/c1-18-6-7-20(15-22(18)24)17-27-23(25-2)26-16-19-4-3-5-21(14-19)30-13-10-28-8-11-29-12-9-28;/h3-7,14-15H,8-13,16-17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: JVKLYYJJZBATGI-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111844758) is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(OCCN2CCOCC2)c1)NCc1ccc(C)c(F)c1.I.

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

The InChIKey is JVKLYYJJZBATGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2.HI/c1-18-6-7-20(15-22(18)24)17-27-23(25-2)26-16-19-4-3-5-21(14-19)30-13-10-28-8-11-29-12-9-28;/h3-7,14-15H,8-13,16-17H2,1-2H3,(H2,25,26,27);1H.

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

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 542.44 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111844758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).