1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C22H30FIN4O3 — CID 111409602

About 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111409602) has the molecular formula C22H30FIN4O3 and a molecular weight of 544.41 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111409602
• Molecular Formula: C22H30FIN4O3
• Molecular Weight: 544.41 g/mol
• Exact Mass: 544.13
• IUPAC Name: 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCc1ccnc(Oc2ccc(F)cc2)c1.I
• InChI: InChI=1S/C22H29FN4O3.HI/c1-24-22(26-10-3-12-28-16-20-4-2-13-29-20)27-15-17-9-11-25-21(14-17)30-19-7-5-18(23)6-8-19;/h5-9,11,14,20H,2-4,10,12-13,15-16H2,1H3,(H2,24,26,27);1H
• InChIKey: GFEWZWZFZIQAIF-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.41
LogP ≤ 5	3.88
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-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111409602) is 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCc1ccnc(Oc2ccc(F)cc2)c1.I.

What is the InChIKey of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is GFEWZWZFZIQAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3.HI/c1-24-22(26-10-3-12-28-16-20-4-2-13-29-20)27-15-17-9-11-25-21(14-17)30-19-7-5-18(23)6-8-19;/h5-9,11,14,20H,2-4,10,12-13,15-16H2,1H3,(H2,24,26,27);1H.

What are the key properties of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 544.41 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111409602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).