4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C24H38IN7O — CID 110020545

About 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide

4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 110020545) has the molecular formula C24H38IN7O and a molecular weight of 567.52 g/mol. Its IUPAC name is 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 110020545
• Molecular Formula: C24H38IN7O
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.22
• IUPAC Name: 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\CC1CCCCO1)N1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C24H37N7O.HI/c1-2-23-28-27-20-31(23)12-11-25-24(26-18-22-10-6-7-17-32-22)30-15-13-29(14-16-30)19-21-8-4-3-5-9-21;/h3-5,8-9,20,22H,2,6-7,10-19H2,1H3,(H,25,26);1H
• InChIKey: AMTACMGBKTZLCW-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 70.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
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 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 110020545) is 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is CCc1nncn1CCN/C(=N\CC1CCCCO1)N1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is AMTACMGBKTZLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O.HI/c1-2-23-28-27-20-31(23)12-11-25-24(26-18-22-10-6-7-17-32-22)30-15-13-29(14-16-30)19-21-8-4-3-5-9-21;/h3-5,8-9,20,22H,2,6-7,10-19H2,1H3,(H,25,26);1H.

What are the key properties of 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 567.52 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110020545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).