1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C22H35IN6O2 — CID 111245980

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111245980) has the molecular formula C22H35IN6O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111245980
• Molecular Formula: C22H35IN6O2
• Molecular Weight: 542.47 g/mol
• Exact Mass: 542.19
• IUPAC Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2n1CCCC2)NCCc1ccc(OCC)c(OCC)c1.I
• InChI: InChI=1S/C22H34N6O2.HI/c1-4-23-22(25-16-21-27-26-20-9-7-8-14-28(20)21)24-13-12-17-10-11-18(29-5-2)19(15-17)30-6-3;/h10-11,15H,4-9,12-14,16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: YRXXBYHBCXHRQJ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111245980) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2n1CCCC2)NCCc1ccc(OCC)c(OCC)c1.I.

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

The InChIKey is YRXXBYHBCXHRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2.HI/c1-4-23-22(25-16-21-27-26-20-9-7-8-14-28(20)21)24-13-12-17-10-11-18(29-5-2)19(15-17)30-6-3;/h10-11,15H,4-9,12-14,16H2,1-3H3,(H2,23,24,25);1H.

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

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 542.47 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111245980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).