2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

C20H31IN4OS — CID 111531138

About 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111531138) has the molecular formula C20H31IN4OS and a molecular weight of 502.47 g/mol. Its IUPAC name is 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111531138
• Molecular Formula: C20H31IN4OS
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.13
• IUPAC Name: 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1COCC)NCCc1ncc(CC)s1.I
• InChI: InChI=1S/C20H30N4OS.HI/c1-4-18-14-23-19(26-18)11-12-22-20(21-5-2)24-13-16-9-7-8-10-17(16)15-25-6-3;/h7-10,14H,4-6,11-13,15H2,1-3H3,(H2,21,22,24);1H
• InChIKey: KSDZRUZQRQTXNL-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (CID 111531138) is 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1COCC)NCCc1ncc(CC)s1.I.

What is the InChIKey of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?

The InChIKey is KSDZRUZQRQTXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS.HI/c1-4-18-14-23-19(26-18)11-12-22-20(21-5-2)24-13-16-9-7-8-10-17(16)15-25-6-3;/h7-10,14H,4-6,11-13,15H2,1-3H3,(H2,21,22,24);1H.

What are the key properties of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?

2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 502.47 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111531138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).