1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide

C22H34IN7 — CID 119158378

About 1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide

1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide (PubChem CID 119158378) has the molecular formula C22H34IN7 and a molecular weight of 523.47 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
• PubChem CID: 119158378
• Molecular Formula: C22H34IN7
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.19
• IUPAC Name: 1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCC1CCc2nnc(C)n2C1)NC1CCCN(Cc2ccccc2)C1.I
• InChI: InChI=1S/C22H33N7.HI/c1-17-26-27-21-11-10-19(15-29(17)21)13-24-22(23-2)25-20-9-6-12-28(16-20)14-18-7-4-3-5-8-18;/h3-5,7-8,19-20H,6,9-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: LLJYWTCHQPTYLC-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	2.60
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 1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide (CID 119158378) is 1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCc2nnc(C)n2C1)NC1CCCN(Cc2ccccc2)C1.I.

What is the InChIKey of 1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide?

The InChIKey is LLJYWTCHQPTYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7.HI/c1-17-26-27-21-11-10-19(15-29(17)21)13-24-22(23-2)25-20-9-6-12-28(16-20)14-18-7-4-3-5-8-18;/h3-5,7-8,19-20H,6,9-16H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide?

1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide has a molecular weight of 523.47 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-3-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119158378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).