N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C22H44IN3O3 — CID 109449830

About N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109449830) has the molecular formula C22H44IN3O3 and a molecular weight of 525.52 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109449830
• Molecular Formula: C22H44IN3O3
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.24
• IUPAC Name: N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(CCO)CC(C)C)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C22H43N3O3.HI/c1-4-23-22(24-16-19(10-13-26)15-18(2)3)25-11-8-20(9-12-25)28-17-21-7-5-6-14-27-21;/h18-21,26H,4-17H2,1-3H3,(H,23,24);1H
• InChIKey: KHFJXUIOOKDOSW-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 66.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109449830) is N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The InChIKey is KHFJXUIOOKDOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O3.HI/c1-4-23-22(24-16-19(10-13-26)15-18(2)3)25-11-8-20(9-12-25)28-17-21-7-5-6-14-27-21;/h18-21,26H,4-17H2,1-3H3,(H,23,24);1H.

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

N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 525.52 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109449830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).