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

C17H31F3IN3O2 — CID 109446990

IUPACN-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C17H30F3N3O2.HI/c1-2-21-16(22-9-8-17(18,19)20)23-10-6-14(7-11-23)25-13-15-5-3-4-12-24-15;/h14-15H,2-13H2,1H3,(H,21,22);1H
InChIKeySPNAAFVPILHVSP-UHFFFAOYSA-N
MW493.35 g/mol
LogP3.57
Rot. Bonds6

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

N-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109446990) has the molecular formula C17H31F3IN3O2 and a molecular weight of 493.35 g/mol. Its IUPAC name is N-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide
PubChem CID109446990
Molecular FormulaC17H31F3IN3O2
Molecular Weight493.35 g/mol
Exact Mass493.14
IUPAC NameN-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C17H30F3N3O2.HI/c1-2-21-16(22-9-8-17(18,19)20)23-10-6-14(7-11-23)25-13-15-5-3-4-12-24-15;/h14-15H,2-13H2,1H3,(H,21,22);1H
InChIKeySPNAAFVPILHVSP-UHFFFAOYSA-N
XLogP3.57
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-(3-fluoropropyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446643
N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 109446898
N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide
CID 109446899
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide
CID 109446991
N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447072
N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447073
N'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide
CID 109447128
N'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 109447129
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109447190
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide
CID 109447191
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109447370
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide
CID 109447371

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide (CID 109446990) is N-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(F)(F)F)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is SPNAAFVPILHVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N3O2.HI/c1-2-21-16(22-9-8-17(18,19)20)23-10-6-14(7-11-23)25-13-15-5-3-4-12-24-15;/h14-15H,2-13H2,1H3,(H,21,22);1H.
What are the key properties of N-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide?
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 493.35 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(oxan-2-ylmethoxy)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109446990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).