1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C21H30IN7 — CID 111780186

About 1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111780186) has the molecular formula C21H30IN7 and a molecular weight of 507.42 g/mol. Its IUPAC name is 1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111780186
• Molecular Formula: C21H30IN7
• Molecular Weight: 507.42 g/mol
• Exact Mass: 507.16
• IUPAC Name: 1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCC(C)N(C)Cc1ccccc1.I
• InChI: InChI=1S/C21H29N7.HI/c1-4-22-21(24-15-20-26-25-19-12-8-9-13-28(19)20)23-14-17(2)27(3)16-18-10-6-5-7-11-18;/h5-13,17H,4,14-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: FPJZSNKKSGCPHQ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 69.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	2.92
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-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111780186) is 1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCC(C)N(C)Cc1ccccc1.I.

What is the InChIKey of 1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is FPJZSNKKSGCPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7.HI/c1-4-22-21(24-15-20-26-25-19-12-8-9-13-28(19)20)23-14-17(2)27(3)16-18-10-6-5-7-11-18;/h5-13,17H,4,14-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111780186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).