1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide

C22H32IN5O2 — CID 111923692

About 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111923692) has the molecular formula C22H32IN5O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111923692
• Molecular Formula: C22H32IN5O2
• Molecular Weight: 525.44 g/mol
• Exact Mass: 525.16
• IUPAC Name: 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(OCCOC)nc1)NC1CCN(c2ccc(C)cc2)C1.I
• InChI: InChI=1S/C22H31N5O2.HI/c1-17-4-7-20(8-5-17)27-11-10-19(16-27)26-22(23-2)25-15-18-6-9-21(24-14-18)29-13-12-28-3;/h4-9,14,19H,10-13,15-16H2,1-3H3,(H2,23,25,26);1H
• InChIKey: RATWMJOJUCQMOZ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111923692) is 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCc1ccc(OCCOC)nc1)NC1CCN(c2ccc(C)cc2)C1.I.

What is the InChIKey of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is RATWMJOJUCQMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.HI/c1-17-4-7-20(8-5-17)27-11-10-19(16-27)26-22(23-2)25-15-18-6-9-21(24-14-18)29-13-12-28-3;/h4-9,14,19H,10-13,15-16H2,1-3H3,(H2,23,25,26);1H.

What are the key properties of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?

1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111923692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).