3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide

C22H28IN7O2 — CID 111013630

About 3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide

3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide (PubChem CID 111013630) has the molecular formula C22H28IN7O2 and a molecular weight of 549.42 g/mol. Its IUPAC name is 3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
• PubChem CID: 111013630
• Molecular Formula: C22H28IN7O2
• Molecular Weight: 549.42 g/mol
• Exact Mass: 549.13
• IUPAC Name: 3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(C(=O)NCC2CCCO2)c1)NCc1nnc2ccccn12.I
• InChI: InChI=1S/C22H27N7O2.HI/c1-23-22(26-15-20-28-27-19-9-2-3-10-29(19)20)25-13-16-6-4-7-17(12-16)21(30)24-14-18-8-5-11-31-18;/h2-4,6-7,9-10,12,18H,5,8,11,13-15H2,1H3,(H,24,30)(H2,23,25,26);1H
• InChIKey: HEHSLTRQKTZKSW-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 104.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.42
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?

The IUPAC name of 3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide (CID 111013630) is 3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide.

What is the SMILES notation for 3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?

The canonical SMILES for 3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide is C/N=C(\NCc1cccc(C(=O)NCC2CCCO2)c1)NCc1nnc2ccccn12.I.

What is the InChIKey of 3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?

The InChIKey is HEHSLTRQKTZKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2.HI/c1-23-22(26-15-20-28-27-19-9-2-3-10-29(19)20)25-13-16-6-4-7-17(12-16)21(30)24-14-18-8-5-11-31-18;/h2-4,6-7,9-10,12,18H,5,8,11,13-15H2,1H3,(H,24,30)(H2,23,25,26);1H.

What are the key properties of 3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?

3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide has a molecular weight of 549.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide is sourced from PubChem (CID 111013630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).