1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C22H31IN6O — CID 111015976

About 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111015976) has the molecular formula C22H31IN6O and a molecular weight of 522.44 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111015976
• Molecular Formula: C22H31IN6O
• Molecular Weight: 522.44 g/mol
• Exact Mass: 522.16
• IUPAC Name: 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCCCCOCCc1ccccc1.I
• InChI: InChI=1S/C22H30N6O.HI/c1-2-23-22(25-18-21-27-26-20-12-6-8-15-28(20)21)24-14-7-9-16-29-17-13-19-10-4-3-5-11-19;/h3-6,8,10-12,15H,2,7,9,13-14,16-18H2,1H3,(H2,23,24,25);1H
• InChIKey: IGHURUICTZABKS-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 75.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	3.44
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-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111015976) is 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCCCOCCc1ccccc1.I.

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

The InChIKey is IGHURUICTZABKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.HI/c1-2-23-22(25-18-21-27-26-20-12-6-8-15-28(20)21)24-14-7-9-16-29-17-13-19-10-4-3-5-11-19;/h3-6,8,10-12,15H,2,7,9,13-14,16-18H2,1H3,(H2,23,24,25);1H.

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

1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 522.44 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111015976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).