1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C21H28IN7 — CID 111923754

About 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111923754) has the molecular formula C21H28IN7 and a molecular weight of 505.41 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111923754
• Molecular Formula: C21H28IN7
• Molecular Weight: 505.41 g/mol
• Exact Mass: 505.15
• IUPAC Name: 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NC1CCN(c2ccc(C)cc2)C1.I
• InChI: InChI=1S/C21H27N7.HI/c1-3-22-21(23-14-20-26-25-19-6-4-5-12-28(19)20)24-17-11-13-27(15-17)18-9-7-16(2)8-10-18;/h4-10,12,17H,3,11,13-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: UHGYOTRPDRDQKG-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 69.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111923754) is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NC1CCN(c2ccc(C)cc2)C1.I.

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

The InChIKey is UHGYOTRPDRDQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7.HI/c1-3-22-21(23-14-20-26-25-19-6-4-5-12-28(19)20)24-17-11-13-27(15-17)18-9-7-16(2)8-10-18;/h4-10,12,17H,3,11,13-15H2,1-2H3,(H2,22,23,24);1H.

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

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 505.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111923754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).