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

C20H35F3N4O2 — CID 109447371

IUPACN'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(CC(F)(F)F)C1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C20H35F3N4O2/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)
InChIKeyZPPAGFAKNXNFSY-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.50
Rot. Bonds6

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

N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide (PubChem CID 109447371) has the molecular formula C20H35F3N4O2 and a molecular weight of 420.52 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.

Molecular Properties

Compound NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide
PubChem CID109447371
Molecular FormulaC20H35F3N4O2
Molecular Weight420.52 g/mol
Exact Mass420.27
IUPAC NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(CC(F)(F)F)C1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C20H35F3N4O2/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)
InChIKeyZPPAGFAKNXNFSY-UHFFFAOYSA-N
XLogP2.50
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.50
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'}

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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;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'-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

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?
The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide (CID 109447371) is N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide.
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?
The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide is C/N=C(\NCC1CCN(CC(F)(F)F)C1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide?
The InChIKey is ZPPAGFAKNXNFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F3N4O2/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).
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?
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide has a molecular weight of 420.52 g/mol, XLogP of 2.50, 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 is sourced from PubChem (CID 109447371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).