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

C23H30IN5O2S — CID 109422661

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

2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109422661) has the molecular formula C23H30IN5O2S and a molecular weight of 567.50 g/mol. Its IUPAC name is 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109422661
• Molecular Formula: C23H30IN5O2S
• Molecular Weight: 567.50 g/mol
• Exact Mass: 567.12
• IUPAC Name: 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)N(C)Cc1csc(C)n1.I
• InChI: InChI=1S/C23H29N5O2S.HI/c1-5-24-23(28(4)15-19-16-31-17(3)27-19)26-14-18-11-12-22(25-13-18)30-21-10-8-7-9-20(21)29-6-2;/h7-13,16H,5-6,14-15H2,1-4H3,(H,24,26);1H
• InChIKey: PUWBXSVEGXZKMP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 71.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.50
LogP ≤ 5	5.25
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 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109422661) is 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)N(C)Cc1csc(C)n1.I.

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

The InChIKey is PUWBXSVEGXZKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S.HI/c1-5-24-23(28(4)15-19-16-31-17(3)27-19)26-14-18-11-12-22(25-13-18)30-21-10-8-7-9-20(21)29-6-2;/h7-13,16H,5-6,14-15H2,1-4H3,(H,24,26);1H.

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

2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 567.50 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109422661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).