1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

C22H33FIN5O2 — CID 111652957

About 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111652957) has the molecular formula C22H33FIN5O2 and a molecular weight of 545.44 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111652957
• Molecular Formula: C22H33FIN5O2
• Molecular Weight: 545.44 g/mol
• Exact Mass: 545.17
• IUPAC Name: 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCN(C)CCCOC.I
• InChI: InChI=1S/C22H32FN5O2.HI/c1-4-24-22(26-12-14-28(2)13-7-15-29-3)27-17-18-8-6-11-25-21(18)30-20-10-5-9-19(23)16-20;/h5-6,8-11,16H,4,7,12-15,17H2,1-3H3,(H2,24,26,27);1H
• InChIKey: KZWWCTGMPGRPKD-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	3.65
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-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (CID 111652957) is 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCN(C)CCCOC.I.

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

The InChIKey is KZWWCTGMPGRPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O2.HI/c1-4-24-22(26-12-14-28(2)13-7-15-29-3)27-17-18-8-6-11-25-21(18)30-20-10-5-9-19(23)16-20;/h5-6,8-11,16H,4,7,12-15,17H2,1-3H3,(H2,24,26,27);1H.

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

1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 545.44 g/mol, XLogP of 3.65, 12 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-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111652957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).