1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

C26H34IN5O — CID 109457255

About 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109457255) has the molecular formula C26H34IN5O and a molecular weight of 559.50 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 109457255
• Molecular Formula: C26H34IN5O
• Molecular Weight: 559.50 g/mol
• Exact Mass: 559.18
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1coc(-c2ccc(C)cc2)n1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C26H33N5O.HI/c1-19-9-11-22(12-10-19)25-29-24(18-32-25)16-28-26(27-3)30-23-13-14-31(20(2)15-23)17-21-7-5-4-6-8-21;/h4-12,18,20,23H,13-17H2,1-3H3,(H2,27,28,30);1H
• InChIKey: GWNYEEQSUCEWPB-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	4.99
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-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 109457255) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1coc(-c2ccc(C)cc2)n1)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is GWNYEEQSUCEWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O.HI/c1-19-9-11-22(12-10-19)25-29-24(18-32-25)16-28-26(27-3)30-23-13-14-31(20(2)15-23)17-21-7-5-4-6-8-21;/h4-12,18,20,23H,13-17H2,1-3H3,(H2,27,28,30);1H.

What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 559.50 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109457255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).