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

C18H27IN4O2S — CID 111680055

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

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111680055) has the molecular formula C18H27IN4O2S and a molecular weight of 490.41 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111680055
• Molecular Formula: C18H27IN4O2S
• Molecular Weight: 490.41 g/mol
• Exact Mass: 490.09
• IUPAC Name: 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1csc(C)n1)NCC(C)Oc1cccc(OC)c1.I
• InChI: InChI=1S/C18H26N4O2S.HI/c1-13(24-17-7-5-6-16(10-17)23-4)11-21-18(19-3)20-9-8-15-12-25-14(2)22-15;/h5-7,10,12-13H,8-9,11H2,1-4H3,(H2,19,20,21);1H
• InChIKey: VCUGQILRHPTJFA-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	3.25
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-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111680055) is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1csc(C)n1)NCC(C)Oc1cccc(OC)c1.I.

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

The InChIKey is VCUGQILRHPTJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S.HI/c1-13(24-17-7-5-6-16(10-17)23-4)11-21-18(19-3)20-9-8-15-12-25-14(2)22-15;/h5-7,10,12-13H,8-9,11H2,1-4H3,(H2,19,20,21);1H.

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

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 490.41 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111680055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).