1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide

C24H34FIN4O2 — CID 111312585

About 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111312585) has the molecular formula C24H34FIN4O2 and a molecular weight of 556.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111312585
• Molecular Formula: C24H34FIN4O2
• Molecular Weight: 556.46 g/mol
• Exact Mass: 556.17
• IUPAC Name: 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCC(O)c1ccc(C)cc1.I
• InChI: InChI=1S/C24H33FN4O2.HI/c1-3-26-24(28-17-23(30)20-6-4-18(2)5-7-20)27-16-22(29-12-14-31-15-13-29)19-8-10-21(25)11-9-19;/h4-11,22-23,30H,3,12-17H2,1-2H3,(H2,26,27,28);1H
• InChIKey: ZPVBABYSYWSXKG-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
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-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide (CID 111312585) is 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCC(O)c1ccc(C)cc1.I.

What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is ZPVBABYSYWSXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2.HI/c1-3-26-24(28-17-23(30)20-6-4-18(2)5-7-20)27-16-22(29-12-14-31-15-13-29)19-8-10-21(25)11-9-19;/h4-11,22-23,30H,3,12-17H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 556.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111312585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).