1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C23H32FIN4O3 — CID 111407288

About 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111407288) has the molecular formula C23H32FIN4O3 and a molecular weight of 558.44 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111407288
• Molecular Formula: C23H32FIN4O3
• Molecular Weight: 558.44 g/mol
• Exact Mass: 558.15
• IUPAC Name: 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCCOCC1CCCO1.I
• InChI: InChI=1S/C23H31FN4O3.HI/c1-2-25-23(27-12-6-13-29-17-21-10-5-14-30-21)28-16-18-7-4-11-26-22(18)31-20-9-3-8-19(24)15-20;/h3-4,7-9,11,15,21H,2,5-6,10,12-14,16-17H2,1H3,(H2,25,27,28);1H
• InChIKey: MLALVSYYXVAWFE-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.44
LogP ≤ 5	4.27
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-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111407288) is 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCCOCC1CCCO1.I.

What is the InChIKey of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is MLALVSYYXVAWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3.HI/c1-2-25-23(27-12-6-13-29-17-21-10-5-14-30-21)28-16-18-7-4-11-26-22(18)31-20-9-3-8-19(24)15-20;/h3-4,7-9,11,15,21H,2,5-6,10,12-14,16-17H2,1H3,(H2,25,27,28);1H.

What are the key properties of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 558.44 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111407288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).