1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C20H28ClIN4O2 — CID 111882608

About 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111882608) has the molecular formula C20H28ClIN4O2 and a molecular weight of 518.83 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111882608
• Molecular Formula: C20H28ClIN4O2
• Molecular Weight: 518.83 g/mol
• Exact Mass: 518.09
• IUPAC Name: 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OCCOC)nc1)NCCc1ccccc1Cl.I
• InChI: InChI=1S/C20H27ClN4O2.HI/c1-3-22-20(23-11-10-17-6-4-5-7-18(17)21)25-15-16-8-9-19(24-14-16)27-13-12-26-2;/h4-9,14H,3,10-13,15H2,1-2H3,(H2,22,23,25);1H
• InChIKey: JWALXLXXKAZDGW-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.83
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111882608) is 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCOC)nc1)NCCc1ccccc1Cl.I.

What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is JWALXLXXKAZDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2.HI/c1-3-22-20(23-11-10-17-6-4-5-7-18(17)21)25-15-16-8-9-19(24-14-16)27-13-12-26-2;/h4-9,14H,3,10-13,15H2,1-2H3,(H2,22,23,25);1H.

What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 518.83 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111882608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).