3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C22H28IN5O2S — CID 109425149

About 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109425149) has the molecular formula C22H28IN5O2S and a molecular weight of 553.47 g/mol. Its IUPAC name is 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109425149
• Molecular Formula: C22H28IN5O2S
• Molecular Weight: 553.47 g/mol
• Exact Mass: 553.10
• IUPAC Name: 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCOc1ccccc1Oc1ccc(CN/C(=N/C)N(C)Cc2csc(C)n2)cn1.I
• InChI: InChI=1S/C22H27N5O2S.HI/c1-5-28-19-8-6-7-9-20(19)29-21-11-10-17(12-24-21)13-25-22(23-3)27(4)14-18-15-30-16(2)26-18;/h6-12,15H,5,13-14H2,1-4H3,(H,23,25);1H
• InChIKey: CCYUIYCCVGXINQ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 71.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109425149) is 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCOc1ccccc1Oc1ccc(CN/C(=N/C)N(C)Cc2csc(C)n2)cn1.I.

What is the InChIKey of 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is CCYUIYCCVGXINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S.HI/c1-5-28-19-8-6-7-9-20(19)29-21-11-10-17(12-24-21)13-25-22(23-3)27(4)14-18-15-30-16(2)26-18;/h6-12,15H,5,13-14H2,1-4H3,(H,23,25);1H.

What are the key properties of 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 553.47 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109425149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).