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

C23H32FIN4O — CID 111230642

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

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111230642) has the molecular formula C23H32FIN4O and a molecular weight of 526.44 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111230642
• Molecular Formula: C23H32FIN4O
• Molecular Weight: 526.44 g/mol
• Exact Mass: 526.16
• IUPAC Name: 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(F)cc1)NCc1cccc(CN2CCOC(C)C2)c1.I
• InChI: InChI=1S/C23H31FN4O.HI/c1-18-16-28(12-13-29-18)17-21-5-3-4-20(14-21)15-27-23(25-2)26-11-10-19-6-8-22(24)9-7-19;/h3-9,14,18H,10-13,15-17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: HUJWZFNAHFAQJX-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 48.89 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	526.44
LogP ≤ 5	3.57
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-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111230642) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(F)cc1)NCc1cccc(CN2CCOC(C)C2)c1.I.

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

The InChIKey is HUJWZFNAHFAQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O.HI/c1-18-16-28(12-13-29-18)17-21-5-3-4-20(14-21)15-27-23(25-2)26-11-10-19-6-8-22(24)9-7-19;/h3-9,14,18H,10-13,15-17H2,1-2H3,(H2,25,26,27);1H.

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

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 526.44 g/mol, XLogP of 3.57, 7 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-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111230642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).