N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide

C20H36F3IN4O2 — CID 109447370

About N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide

N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447370) has the molecular formula C20H36F3IN4O2 and a molecular weight of 548.43 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109447370
• Molecular Formula: C20H36F3IN4O2
• Molecular Weight: 548.43 g/mol
• Exact Mass: 548.18
• IUPAC Name: N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1CCN(CC(F)(F)F)C1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C20H35F3N4O2.HI/c1-24-19(25-12-16-5-8-26(13-16)15-20(21,22)23)27-9-6-17(7-10-27)29-14-18-4-2-3-11-28-18;/h16-18H,2-15H2,1H3,(H,24,25);1H
• InChIKey: NJRRSRLUJVPSTE-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.43
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
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'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 109447370) is N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(CC(F)(F)F)C1)N1CCC(OCC2CCCCO2)CC1.I.

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

The InChIKey is NJRRSRLUJVPSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F3N4O2.HI/c1-24-19(25-12-16-5-8-26(13-16)15-20(21,22)23)27-9-6-17(7-10-27)29-14-18-4-2-3-11-28-18;/h16-18H,2-15H2,1H3,(H,24,25);1H.

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

N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 548.43 g/mol, XLogP of 3.11, 6 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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).