N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide

C23H35IN6O2 — CID 109447622

About N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447622) has the molecular formula C23H35IN6O2 and a molecular weight of 554.48 g/mol. Its IUPAC name is N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109447622
• Molecular Formula: C23H35IN6O2
• Molecular Weight: 554.48 g/mol
• Exact Mass: 554.19
• IUPAC Name: N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1nncn1-c1ccccc1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C23H34N6O2.HI/c1-2-24-23(25-16-22-27-26-18-29(22)19-8-4-3-5-9-19)28-13-11-20(12-14-28)31-17-21-10-6-7-15-30-21;/h3-5,8-9,18,20-21H,2,6-7,10-17H2,1H3,(H,24,25);1H
• InChIKey: BJQOWGXNCWNEQK-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 76.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.48
LogP ≤ 5	3.40
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 N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 109447622) is N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nncn1-c1ccccc1)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide?

The InChIKey is BJQOWGXNCWNEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2.HI/c1-2-24-23(25-16-22-27-26-18-29(22)19-8-4-3-5-9-19)28-13-11-20(12-14-28)31-17-21-10-6-7-15-30-21;/h3-5,8-9,18,20-21H,2,6-7,10-17H2,1H3,(H,24,25);1H.

What are the key properties of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide?

N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 554.48 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).