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

C22H35IN6O3 — CID 109461921

About 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-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-[3-(3-methoxypropoxy)phenyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (PubChem CID 109461921) has the molecular formula C22H35IN6O3 and a molecular weight of 558.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-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-[3-(3-methoxypropoxy)phenyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 109461921
• Molecular Formula: C22H35IN6O3
• Molecular Weight: 558.47 g/mol
• Exact Mass: 558.18
• IUPAC Name: 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-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)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C22H34N6O3.HI/c1-3-23-21(25-18-9-6-10-19(17-18)31-16-8-15-30-2)24-12-7-14-28-22(29)27-13-5-4-11-20(27)26-28;/h6,9-10,17H,3-5,7-8,11-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: NAWWJOMIPTTYGO-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 94.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-(3-methoxypropoxy)phenyl]-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-[3-(3-methoxypropoxy)phenyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (CID 109461921) is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-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-[3-(3-methoxypropoxy)phenyl]-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-[3-(3-methoxypropoxy)phenyl]-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)Nc1cccc(OCCCOC)c1.I.

What is the InChIKey of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-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 NAWWJOMIPTTYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3.HI/c1-3-23-21(25-18-9-6-10-19(17-18)31-16-8-15-30-2)24-12-7-14-28-22(29)27-13-5-4-11-20(27)26-28;/h6,9-10,17H,3-5,7-8,11-16H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-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-[3-(3-methoxypropoxy)phenyl]-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 558.47 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-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 109461921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).