1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide

C24H35IN4O3 — CID 111620075

About 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide

1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111620075) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111620075
• Molecular Formula: C24H35IN4O3
• Molecular Weight: 554.47 g/mol
• Exact Mass: 554.18
• IUPAC Name: 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccnc1OCCOC)NCC1CCCOC1c1ccc(C)cc1.I
• InChI: InChI=1S/C24H34N4O3.HI/c1-18-8-10-19(11-9-18)22-20(7-5-13-30-22)16-27-24(25-2)28-17-21-6-4-12-26-23(21)31-15-14-29-3;/h4,6,8-12,20,22H,5,7,13-17H2,1-3H3,(H2,25,27,28);1H
• InChIKey: DUJPIVFSMSCCJH-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (CID 111620075) is 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccnc1OCCOC)NCC1CCCOC1c1ccc(C)cc1.I.

What is the InChIKey of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is DUJPIVFSMSCCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-18-8-10-19(11-9-18)22-20(7-5-13-30-22)16-27-24(25-2)28-17-21-6-4-12-26-23(21)31-15-14-29-3;/h4,6,8-12,20,22H,5,7,13-17H2,1-3H3,(H2,25,27,28);1H.

What are the key properties of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).