1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C24H34FIN4O3 — CID 111374074

About 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111374074) has the molecular formula C24H34FIN4O3 and a molecular weight of 572.46 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111374074
• Molecular Formula: C24H34FIN4O3
• Molecular Weight: 572.46 g/mol
• Exact Mass: 572.17
• IUPAC Name: 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC(O)COc1ccc(F)cc1.I
• InChI: InChI=1S/C24H33FN4O3.HI/c1-2-26-24(28-16-22(30)18-32-23-9-7-21(25)8-10-23)27-15-19-5-3-4-6-20(19)17-29-11-13-31-14-12-29;/h3-10,22,30H,2,11-18H2,1H3,(H2,26,27,28);1H
• InChIKey: FWRCDUUCVLMANT-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 78.35 Ų
• H-Bond Donors: 3
• 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	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111374074) is 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC(O)COc1ccc(F)cc1.I.

What is the InChIKey of 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

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

What are the key properties of 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 572.46 g/mol, XLogP of 2.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111374074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).