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

C22H40F3IN4O2 — CID 109447190

IUPACN'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H39F3N4O2.HI/c1-26-21(27-10-5-18-6-11-28(12-7-18)17-22(23,24)25)29-13-8-19(9-14-29)31-16-20-4-2-3-15-30-20;/h18-20H,2-17H2,1H3,(H,26,27);1H
InChIKeyDAWRAUKERONUSK-UHFFFAOYSA-N
MW576.49 g/mol
LogP3.89
Rot. Bonds7

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

N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447190) has the molecular formula C22H40F3IN4O2 and a molecular weight of 576.49 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109447190
Molecular FormulaC22H40F3IN4O2
Molecular Weight576.49 g/mol
Exact Mass576.21
IUPAC NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H39F3N4O2.HI/c1-26-21(27-10-5-18-6-11-28(12-7-18)17-22(23,24)25)29-13-8-19(9-14-29)31-16-20-4-2-3-15-30-20;/h18-20H,2-17H2,1H3,(H,26,27);1H
InChIKeyDAWRAUKERONUSK-UHFFFAOYSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-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;hydroiodide
CID 109446990
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'-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
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(5,5,5-trifluoropentyl)piperidine-1-carboximidamide;hydroiodide
CID 109447480
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(5,5,5-trifluoropentyl)piperidine-1-carboximidamide
CID 109447481
N'-methyl-4-(oxan-2-ylmethoxy)-N-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide
CID 109447788

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide (CID 109447190) is N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is DAWRAUKERONUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F3N4O2.HI/c1-26-21(27-10-5-18-6-11-28(12-7-18)17-22(23,24)25)29-13-8-19(9-14-29)31-16-20-4-2-3-15-30-20;/h18-20H,2-17H2,1H3,(H,26,27);1H.
What are the key properties of N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide?
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 576.49 g/mol, XLogP of 3.89, 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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).