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

C21H33IN6O — CID 111287006

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

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111287006) has the molecular formula C21H33IN6O and a molecular weight of 512.44 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-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: 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111287006
• Molecular Formula: C21H33IN6O
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.18
• IUPAC Name: 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-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)N(C)Cc1ccccc1C.I
• InChI: InChI=1S/C21H32N6O.HI/c1-4-22-20(25(3)16-18-11-6-5-10-17(18)2)23-13-9-15-27-21(28)26-14-8-7-12-19(26)24-27;/h5-6,10-11H,4,7-9,12-16H2,1-3H3,(H,22,23);1H
• InChIKey: FDTLJIFSCHTJBH-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-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 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (CID 111287006) is 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-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 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-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 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-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)N(C)Cc1ccccc1C.I.

What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-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 FDTLJIFSCHTJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O.HI/c1-4-22-20(25(3)16-18-11-6-5-10-17(18)2)23-13-9-15-27-21(28)26-14-8-7-12-19(26)24-27;/h5-6,10-11H,4,7-9,12-16H2,1-3H3,(H,22,23);1H.

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

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-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 512.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-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 111287006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).