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

C25H36IN5O2 — CID 111620565

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

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111620565) has the molecular formula C25H36IN5O2 and a molecular weight of 565.50 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111620565
• Molecular Formula: C25H36IN5O2
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.19
• IUPAC Name: 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccnc1N1CCOCC1)NCC1CCCOC1c1ccc(C)cc1.I
• InChI: InChI=1S/C25H35N5O2.HI/c1-19-7-9-20(10-8-19)23-21(6-4-14-32-23)17-28-25(26-2)29-18-22-5-3-11-27-24(22)30-12-15-31-16-13-30;/h3,5,7-11,21,23H,4,6,12-18H2,1-2H3,(H2,26,28,29);1H
• InChIKey: FCBLVIQDRKIRSS-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111620565) is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccnc1N1CCOCC1)NCC1CCCOC1c1ccc(C)cc1.I.

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

The InChIKey is FCBLVIQDRKIRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2.HI/c1-19-7-9-20(10-8-19)23-21(6-4-14-32-23)17-28-25(26-2)29-18-22-5-3-11-27-24(22)30-12-15-31-16-13-30;/h3,5,7-11,21,23H,4,6,12-18H2,1-2H3,(H2,26,28,29);1H.

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

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).