N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C21H38IN5O3 — CID 109448498

About N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109448498) has the molecular formula C21H38IN5O3 and a molecular weight of 535.47 g/mol. Its IUPAC name is N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109448498
• Molecular Formula: C21H38IN5O3
• Molecular Weight: 535.47 g/mol
• Exact Mass: 535.20
• IUPAC Name: N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1noc(C(C)(C)C)n1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C21H37N5O3.HI/c1-5-22-20(23-14-18-24-19(29-25-18)21(2,3)4)26-11-9-16(10-12-26)28-15-17-8-6-7-13-27-17;/h16-17H,5-15H2,1-4H3,(H,22,23);1H
• InChIKey: XKFNFRYBRICTTM-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 85.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	3.50
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'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109448498) is N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1noc(C(C)(C)C)n1)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The InChIKey is XKFNFRYBRICTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3.HI/c1-5-22-20(23-14-18-24-19(29-25-18)21(2,3)4)26-11-9-16(10-12-26)28-15-17-8-6-7-13-27-17;/h16-17H,5-15H2,1-4H3,(H,22,23);1H.

What are the key properties of N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109448498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).