1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C19H29IN4O2S — CID 109454637

About 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 109454637) has the molecular formula C19H29IN4O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
• PubChem CID: 109454637
• Molecular Formula: C19H29IN4O2S
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.11
• IUPAC Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCOc1ccc(C)cc1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C19H28N4O2S.HI/c1-14-6-8-17(9-7-14)25-11-10-21-19(20-3)23(4)12-16-13-26-18(22-16)15(2)24-5;/h6-9,13,15H,10-12H2,1-5H3,(H,20,21);1H
• InChIKey: RAEWPHNDSKFWMY-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 58.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
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-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 109454637) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is C/N=C(/NCCOc1ccc(C)cc1)N(C)Cc1csc(C(C)OC)n1.I.

What is the InChIKey of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?

The InChIKey is RAEWPHNDSKFWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S.HI/c1-14-6-8-17(9-7-14)25-11-10-21-19(20-3)23(4)12-16-13-26-18(22-16)15(2)24-5;/h6-9,13,15H,10-12H2,1-5H3,(H,20,21);1H.

What are the key properties of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 504.44 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109454637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).