N'-[2-(3,4-difluorophenoxy)ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C22H34F2IN3O3 — CID 109448474

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

N'-[2-(3,4-difluorophenoxy)ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109448474) has the molecular formula C22H34F2IN3O3 and a molecular weight of 553.43 g/mol. Its IUPAC name is N'-[2-(3,4-difluorophenoxy)ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(3,4-difluorophenoxy)ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109448474
• Molecular Formula: C22H34F2IN3O3
• Molecular Weight: 553.43 g/mol
• Exact Mass: 553.16
• IUPAC Name: N'-[2-(3,4-difluorophenoxy)ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCOc1ccc(F)c(F)c1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C22H33F2N3O3.HI/c1-2-25-22(26-10-14-29-18-6-7-20(23)21(24)15-18)27-11-8-17(9-12-27)30-16-19-5-3-4-13-28-19;/h6-7,15,17,19H,2-5,8-14,16H2,1H3,(H,25,26);1H
• InChIKey: ZWDFTDKGCKGVAJ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 55.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.43
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'-[2-(3,4-difluorophenoxy)ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(3,4-difluorophenoxy)ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109448474) is N'-[2-(3,4-difluorophenoxy)ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[2-(3,4-difluorophenoxy)ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOc1ccc(F)c(F)c1)N1CCC(OCC2CCCCO2)CC1.I.

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

The InChIKey is ZWDFTDKGCKGVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N3O3.HI/c1-2-25-22(26-10-14-29-18-6-7-20(23)21(24)15-18)27-11-8-17(9-12-27)30-16-19-5-3-4-13-28-19;/h6-7,15,17,19H,2-5,8-14,16H2,1H3,(H,25,26);1H.

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

N'-[2-(3,4-difluorophenoxy)ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 553.43 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(3,4-difluorophenoxy)ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109448474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).