1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C20H29F3IN5OS — CID 111615179

About 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111615179) has the molecular formula C20H29F3IN5OS and a molecular weight of 571.45 g/mol. Its IUPAC name is 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111615179
• Molecular Formula: C20H29F3IN5OS
• Molecular Weight: 571.45 g/mol
• Exact Mass: 571.11
• IUPAC Name: 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN(CC)CCOc1ccccc1CN/C(=N/C)NCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C20H28F3N5OS.HI/c1-4-28(5-2)10-11-29-16-9-7-6-8-15(16)12-25-19(24-3)26-13-18-27-17(14-30-18)20(21,22)23;/h6-9,14H,4-5,10-13H2,1-3H3,(H2,24,25,26);1H
• InChIKey: HJZPYBQLSPQOLZ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 61.78 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	571.45
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
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-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111615179) is 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN(CC)CCOc1ccccc1CN/C(=N/C)NCc1nc(C(F)(F)F)cs1.I.

What is the InChIKey of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The InChIKey is HJZPYBQLSPQOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5OS.HI/c1-4-28(5-2)10-11-29-16-9-7-6-8-15(16)12-25-19(24-3)26-13-18-27-17(14-30-18)20(21,22)23;/h6-9,14H,4-5,10-13H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 571.45 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111615179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).