3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide

C20H30FIN4O2S — CID 109455811

About 3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide

3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide (PubChem CID 109455811) has the molecular formula C20H30FIN4O2S and a molecular weight of 536.46 g/mol. Its IUPAC name is 3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
• PubChem CID: 109455811
• Molecular Formula: C20H30FIN4O2S
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.11
• IUPAC Name: 3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(F)c(COC)c1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C20H29FN4O2S.HI/c1-6-22-20(23-10-15-7-8-18(21)16(9-15)12-26-4)25(3)11-17-13-28-19(24-17)14(2)27-5;/h7-9,13-14H,6,10-12H2,1-5H3,(H,22,23);1H
• InChIKey: DEVALKJRJRGUDO-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 58.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
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 3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?

The IUPAC name of 3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide (CID 109455811) is 3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide.

What is the SMILES notation for 3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?

The canonical SMILES for 3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(COC)c1)N(C)Cc1csc(C(C)OC)n1.I.

What is the InChIKey of 3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?

The InChIKey is DEVALKJRJRGUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O2S.HI/c1-6-22-20(23-10-15-7-8-18(21)16(9-15)12-26-4)25(3)11-17-13-28-19(24-17)14(2)27-5;/h7-9,13-14H,6,10-12H2,1-5H3,(H,22,23);1H.

What are the key properties of 3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?

3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109455811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).