1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

C21H34IN7O — CID 111990688

About 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111990688) has the molecular formula C21H34IN7O and a molecular weight of 527.46 g/mol. Its IUPAC name is 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111990688
• Molecular Formula: C21H34IN7O
• Molecular Weight: 527.46 g/mol
• Exact Mass: 527.19
• IUPAC Name: 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCC(CC)C(=O)N1CCC(N/C(=N/C)NCCc2nnc3ccccn23)CC1.I
• InChI: InChI=1S/C21H33N7O.HI/c1-4-16(5-2)20(29)27-14-10-17(11-15-27)24-21(22-3)23-12-9-19-26-25-18-8-6-7-13-28(18)19;/h6-8,13,16-17H,4-5,9-12,14-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: GOQHRFYNXWXVHI-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 86.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (CID 111990688) is 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is CCC(CC)C(=O)N1CCC(N/C(=N/C)NCCc2nnc3ccccn23)CC1.I.

What is the InChIKey of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is GOQHRFYNXWXVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O.HI/c1-4-16(5-2)20(29)27-14-10-17(11-15-27)24-21(22-3)23-12-9-19-26-25-18-8-6-7-13-28(18)19;/h6-8,13,16-17H,4-5,9-12,14-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?

1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 527.46 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111990688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).