1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide

C22H42IN7O — CID 110021014

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110021014) has the molecular formula C22H42IN7O and a molecular weight of 547.53 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110021014
• Molecular Formula: C22H42IN7O
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.25
• IUPAC Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\CC(C)(C)N1CCCCC1)NCC1CCCCO1.I
• InChI: InChI=1S/C22H41N7O.HI/c1-4-20-27-26-18-28(20)14-11-23-21(24-16-19-10-6-9-15-30-19)25-17-22(2,3)29-12-7-5-8-13-29;/h18-19H,4-17H2,1-3H3,(H2,23,24,25);1H
• InChIKey: RBIDYDDDJRMFQM-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	2.83
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-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide (CID 110021014) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N\CC(C)(C)N1CCCCC1)NCC1CCCCO1.I.

What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is RBIDYDDDJRMFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O.HI/c1-4-20-27-26-18-28(20)14-11-23-21(24-16-19-10-6-9-15-30-19)25-17-22(2,3)29-12-7-5-8-13-29;/h18-19H,4-17H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 547.53 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110021014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).