1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide

C23H33FIN5O3 — CID 111658335

About 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111658335) has the molecular formula C23H33FIN5O3 and a molecular weight of 573.45 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111658335
• Molecular Formula: C23H33FIN5O3
• Molecular Weight: 573.45 g/mol
• Exact Mass: 573.16
• IUPAC Name: 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCC(C)(O)CN1CCOCC1.I
• InChI: InChI=1S/C23H32FN5O3.HI/c1-3-25-22(28-16-23(2,30)17-29-10-12-31-13-11-29)27-15-18-6-5-9-26-21(18)32-20-8-4-7-19(24)14-20;/h4-9,14,30H,3,10-13,15-17H2,1-2H3,(H2,25,27,28);1H
• InChIKey: UFFAORSUHYCRLA-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 91.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.45
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111658335) is 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCC(C)(O)CN1CCOCC1.I.

What is the InChIKey of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is UFFAORSUHYCRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O3.HI/c1-3-25-22(28-16-23(2,30)17-29-10-12-31-13-11-29)27-15-18-6-5-9-26-21(18)32-20-8-4-7-19(24)14-20;/h4-9,14,30H,3,10-13,15-17H2,1-2H3,(H2,25,27,28);1H.

What are the key properties of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 573.45 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111658335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).