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

C20H31IN4O2S — CID 111679819

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

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111679819) has the molecular formula C20H31IN4O2S and a molecular weight of 518.47 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111679819
• Molecular Formula: C20H31IN4O2S
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.12
• IUPAC Name: 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1csc(C(C)C)n1)NCC(C)Oc1cccc(OC)c1.I
• InChI: InChI=1S/C20H30N4O2S.HI/c1-14(2)19-24-16(13-27-19)9-10-22-20(21-4)23-12-15(3)26-18-8-6-7-17(11-18)25-5;/h6-8,11,13-15H,9-10,12H2,1-5H3,(H2,21,22,23);1H
• InChIKey: WTIGSXKAKDOYFD-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	4.07
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-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111679819) is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

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

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

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

The InChIKey is WTIGSXKAKDOYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S.HI/c1-14(2)19-24-16(13-27-19)9-10-22-20(21-4)23-12-15(3)26-18-8-6-7-17(11-18)25-5;/h6-8,11,13-15H,9-10,12H2,1-5H3,(H2,21,22,23);1H.

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

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 518.47 g/mol, XLogP of 4.07, 9 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-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111679819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).