N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide

C22H33F3IN3O3 — CID 109449352

About N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide

N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109449352) has the molecular formula C22H33F3IN3O3 and a molecular weight of 571.42 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109449352
• Molecular Formula: C22H33F3IN3O3
• Molecular Weight: 571.42 g/mol
• Exact Mass: 571.15
• IUPAC Name: N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCOc1ccc(C(F)(F)F)cc1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C22H32F3N3O3.HI/c1-26-21(27-11-15-30-18-7-5-17(6-8-18)22(23,24)25)28-12-9-19(10-13-28)31-16-20-4-2-3-14-29-20;/h5-8,19-20H,2-4,9-16H2,1H3,(H,26,27);1H
• InChIKey: HONHEAQIZDZSMN-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 55.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.42
LogP ≤ 5	4.33
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'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide (CID 109449352) is N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCOc1ccc(C(F)(F)F)cc1)N1CCC(OCC2CCCCO2)CC1.I.

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

The InChIKey is HONHEAQIZDZSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N3O3.HI/c1-26-21(27-11-15-30-18-7-5-17(6-8-18)22(23,24)25)28-12-9-19(10-13-28)31-16-20-4-2-3-14-29-20;/h5-8,19-20H,2-4,9-16H2,1H3,(H,26,27);1H.

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

N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 571.42 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109449352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).