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

C23H34IN5O — CID 111619545

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

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111619545) has the molecular formula C23H34IN5O and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111619545
• Molecular Formula: C23H34IN5O
• Molecular Weight: 523.46 g/mol
• Exact Mass: 523.18
• IUPAC Name: 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccnc(N(C)C)c1)NCC1CCCOC1c1ccc(C)cc1.I
• InChI: InChI=1S/C23H33N5O.HI/c1-17-7-9-19(10-8-17)22-20(6-5-13-29-22)16-27-23(24-2)26-15-18-11-12-25-21(14-18)28(3)4;/h7-12,14,20,22H,5-6,13,15-16H2,1-4H3,(H2,24,26,27);1H
• InChIKey: JTRIIGGEGWPSTE-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	3.91
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 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (CID 111619545) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccnc(N(C)C)c1)NCC1CCCOC1c1ccc(C)cc1.I.

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

The InChIKey is JTRIIGGEGWPSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O.HI/c1-17-7-9-19(10-8-17)22-20(6-5-13-29-22)16-27-23(24-2)26-15-18-11-12-25-21(14-18)28(3)4;/h7-12,14,20,22H,5-6,13,15-16H2,1-4H3,(H2,24,26,27);1H.

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

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111619545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).