1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

C21H33IN6O2 — CID 111277006

About 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111277006) has the molecular formula C21H33IN6O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111277006
• Molecular Formula: C21H33IN6O2
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.17
• IUPAC Name: 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NCCOc1ccc(C)cc1.I
• InChI: InChI=1S/C21H32N6O2.HI/c1-3-22-20(24-13-16-29-18-10-8-17(2)9-11-18)23-12-6-15-27-21(28)26-14-5-4-7-19(26)25-27;/h8-11H,3-7,12-16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: HDHDFHYOSMSXFD-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 85.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-(4-methylphenoxy)ethyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (CID 111277006) is 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NCCOc1ccc(C)cc1.I.

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

The InChIKey is HDHDFHYOSMSXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2.HI/c1-3-22-20(24-13-16-29-18-10-8-17(2)9-11-18)23-12-6-15-27-21(28)26-14-5-4-7-19(26)25-27;/h8-11H,3-7,12-16H2,1-2H3,(H2,22,23,24);1H.

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

1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111277006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).