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

C20H36F3IN4O2 — CID 109447128

IUPACN'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C20H35F3N4O2.HI/c1-2-24-19(25-16-6-9-26(13-16)15-20(21,22)23)27-10-7-17(8-11-27)29-14-18-5-3-4-12-28-18;/h16-18H,2-15H2,1H3,(H,24,25);1H
InChIKeyLEWFRKKAFFFPOE-UHFFFAOYSA-N
MW548.43 g/mol
LogP3.26
Rot. Bonds6

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

N'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447128) has the molecular formula C20H36F3IN4O2 and a molecular weight of 548.43 g/mol. Its IUPAC name is N'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109447128
Molecular FormulaC20H36F3IN4O2
Molecular Weight548.43 g/mol
Exact Mass548.18
IUPAC NameN'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C20H35F3N4O2.HI/c1-2-24-19(25-16-6-9-26(13-16)15-20(21,22)23)27-10-7-17(8-11-27)29-14-18-5-3-4-12-28-18;/h16-18H,2-15H2,1H3,(H,24,25);1H
InChIKeyLEWFRKKAFFFPOE-UHFFFAOYSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.43
LogP ≤ 53.26
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

4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide
CID 86778663
N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376340
N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376341
N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376618
N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376619
N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376830
N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376831
N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377012
N'-methyl-N-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377562
N'-methyl-N-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377563
N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378915
N-(3-cyclohexyloxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378953

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide (CID 109447128) is N'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide is CC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is LEWFRKKAFFFPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F3N4O2.HI/c1-2-24-19(25-16-6-9-26(13-16)15-20(21,22)23)27-10-7-17(8-11-27)29-14-18-5-3-4-12-28-18;/h16-18H,2-15H2,1H3,(H,24,25);1H.
What are the key properties of N'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide?
N'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 548.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-4-(oxan-2-ylmethoxy)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).