2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide

C22H27IN4O2S — CID 111911707

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111911707) has the molecular formula C22H27IN4O2S and a molecular weight of 538.46 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111911707
• Molecular Formula: C22H27IN4O2S
• Molecular Weight: 538.46 g/mol
• Exact Mass: 538.09
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: COc1ccc(C/N=C(\N)NCc2csc(CCc3ccccc3)n2)cc1OC.I
• InChI: InChI=1S/C22H26N4O2S.HI/c1-27-19-10-8-17(12-20(19)28-2)13-24-22(23)25-14-18-15-29-21(26-18)11-9-16-6-4-3-5-7-16;/h3-8,10,12,15H,9,11,13-14H2,1-2H3,(H3,23,24,25);1H
• InChIKey: WCPGZYCNRXWNDS-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 81.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	4.17
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 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide (CID 111911707) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCc2csc(CCc3ccccc3)n2)cc1OC.I.

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

The InChIKey is WCPGZYCNRXWNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S.HI/c1-27-19-10-8-17(12-20(19)28-2)13-24-22(23)25-14-18-15-29-21(26-18)11-9-16-6-4-3-5-7-16;/h3-8,10,12,15H,9,11,13-14H2,1-2H3,(H3,23,24,25);1H.

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 538.46 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111911707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).