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

C21H33IN6O3 — CID 111879370

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

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111879370) has the molecular formula C21H33IN6O3 and a molecular weight of 544.44 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[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: 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111879370
• Molecular Formula: C21H33IN6O3
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.17
• IUPAC Name: 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[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\Cc1ccc(OC)cc1OC)NCCCn1nc2n(c1=O)CCCC2.I
• InChI: InChI=1S/C21H32N6O3.HI/c1-4-22-20(24-15-16-9-10-17(29-2)14-18(16)30-3)23-11-7-13-27-21(28)26-12-6-5-8-19(26)25-27;/h9-10,14H,4-8,11-13,15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: JMOKQEDCLVBSDV-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 94.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	2.16
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 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[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 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (CID 111879370) is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[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 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[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 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[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\Cc1ccc(OC)cc1OC)NCCCn1nc2n(c1=O)CCCC2.I.

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

The InChIKey is JMOKQEDCLVBSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3.HI/c1-4-22-20(24-15-16-9-10-17(29-2)14-18(16)30-3)23-11-7-13-27-21(28)26-12-6-5-8-19(26)25-27;/h9-10,14H,4-8,11-13,15H2,1-3H3,(H2,22,23,24);1H.

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

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[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 544.44 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[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 111879370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).