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

C21H33IN6O2 — CID 110925770

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

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 110925770) has the molecular formula C21H33IN6O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110925770
• Molecular Formula: C21H33IN6O2
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.17
• IUPAC Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1nnc2n1CCCC2.I
• InChI: InChI=1S/C21H32N6O2.HI/c1-3-29-14-6-12-22-21(23-15-17-8-10-18(28-2)11-9-17)24-16-20-26-25-19-7-4-5-13-27(19)20;/h8-11H,3-7,12-16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: QQMMCSVUBOSKJF-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	2.90
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-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 110925770) is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1nnc2n1CCCC2.I.

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

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

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

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110925770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).