1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

C24H34FIN4O3 — CID 111312007

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111312007) has the molecular formula C24H34FIN4O3 and a molecular weight of 572.46 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111312007
• Molecular Formula: C24H34FIN4O3
• Molecular Weight: 572.46 g/mol
• Exact Mass: 572.17
• IUPAC Name: 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(OCCOC)cc1)NCC(c1ccc(F)cc1)N1CCOCC1.I
• InChI: InChI=1S/C24H33FN4O3.HI/c1-26-24(27-17-19-3-9-22(10-4-19)32-16-15-30-2)28-18-23(29-11-13-31-14-12-29)20-5-7-21(25)8-6-20;/h3-10,23H,11-18H2,1-2H3,(H2,26,27,28);1H
• InChIKey: YPXFYADGEVGAOQ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111312007) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(OCCOC)cc1)NCC(c1ccc(F)cc1)N1CCOCC1.I.

What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is YPXFYADGEVGAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3.HI/c1-26-24(27-17-19-3-9-22(10-4-19)32-16-15-30-2)28-18-23(29-11-13-31-14-12-29)20-5-7-21(25)8-6-20;/h3-10,23H,11-18H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 572.46 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111312007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).