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

C20H31IN4O3S — CID 109455555

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

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide (PubChem CID 109455555) has the molecular formula C20H31IN4O3S and a molecular weight of 534.46 g/mol. Its IUPAC name is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
• PubChem CID: 109455555
• Molecular Formula: C20H31IN4O3S
• Molecular Weight: 534.46 g/mol
• Exact Mass: 534.12
• IUPAC Name: 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCOc1ccc(OC)cc1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C20H30N4O3S.HI/c1-6-21-20(22-11-12-27-18-9-7-17(26-5)8-10-18)24(3)13-16-14-28-19(23-16)15(2)25-4;/h7-10,14-15H,6,11-13H2,1-5H3,(H,21,22);1H
• InChIKey: MXYFNEHIZJQTTH-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 68.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide (CID 109455555) is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide.

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

The canonical SMILES for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CCOc1ccc(OC)cc1)N(C)Cc1csc(C(C)OC)n1.I.

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

The InChIKey is MXYFNEHIZJQTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S.HI/c1-6-21-20(22-11-12-27-18-9-7-17(26-5)8-10-18)24(3)13-16-14-28-19(23-16)15(2)25-4;/h7-10,14-15H,6,11-13H2,1-5H3,(H,21,22);1H.

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

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 534.46 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109455555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).