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

C20H37IN6O2 — CID 109449868

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

N-ethyl-4-(oxan-2-ylmethoxy)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109449868) has the molecular formula C20H37IN6O2 and a molecular weight of 520.46 g/mol. Its IUPAC name is N-ethyl-4-(oxan-2-ylmethoxy)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(oxan-2-ylmethoxy)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109449868
• Molecular Formula: C20H37IN6O2
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.20
• IUPAC Name: N-ethyl-4-(oxan-2-ylmethoxy)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCCn1cnnc1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C20H36N6O2.HI/c1-2-21-20(22-10-4-5-11-25-16-23-24-17-25)26-12-8-18(9-13-26)28-15-19-7-3-6-14-27-19;/h16-19H,2-15H2,1H3,(H,21,22);1H
• InChIKey: QJMVBWOWWDYAEU-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 76.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperidine-1-carboximidamide;hydroiodide (CID 109449868) is N-ethyl-4-(oxan-2-ylmethoxy)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-4-(oxan-2-ylmethoxy)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCn1cnnc1)N1CCC(OCC2CCCCO2)CC1.I.

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

The InChIKey is QJMVBWOWWDYAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2.HI/c1-2-21-20(22-10-4-5-11-25-16-23-24-17-25)26-12-8-18(9-13-26)28-15-19-7-3-6-14-27-19;/h16-19H,2-15H2,1H3,(H,21,22);1H.

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

N-ethyl-4-(oxan-2-ylmethoxy)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 2.69, 9 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-(1,2,4-triazol-4-yl)butyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109449868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).