1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C25H36IN7 — CID 111760176

About 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111760176) has the molecular formula C25H36IN7 and a molecular weight of 561.52 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111760176
• Molecular Formula: C25H36IN7
• Molecular Weight: 561.52 g/mol
• Exact Mass: 561.21
• IUPAC Name: 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCN1CCC(Cc2ccccc2)CC1)NCc1nnc2ccccn12.I
• InChI: InChI=1S/C25H35N7.HI/c1-26-25(28-20-24-30-29-23-11-5-7-16-32(23)24)27-14-6-8-15-31-17-12-22(13-18-31)19-21-9-3-2-4-10-21;/h2-5,7,9-11,16,22H,6,8,12-15,17-20H2,1H3,(H2,26,27,28);1H
• InChIKey: JNCKJYVBEUOJND-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 69.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.52
LogP ≤ 5	3.75
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-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111760176) is 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCCCN1CCC(Cc2ccccc2)CC1)NCc1nnc2ccccn12.I.

What is the InChIKey of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is JNCKJYVBEUOJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7.HI/c1-26-25(28-20-24-30-29-23-11-5-7-16-32(23)24)27-14-6-8-15-31-17-12-22(13-18-31)19-21-9-3-2-4-10-21;/h2-5,7,9-11,16,22H,6,8,12-15,17-20H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 561.52 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111760176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).