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

C18H34F3IN4O2 — CID 109450034

IUPACN'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C18H33F3N4O2.HI/c1-22-17(23-8-11-24(2)14-18(19,20)21)25-9-6-15(7-10-25)27-13-16-5-3-4-12-26-16;/h15-16H,3-14H2,1-2H3,(H,22,23);1H
InChIKeyVLZPUKZKCVVIPN-UHFFFAOYSA-N
MW522.39 g/mol
LogP2.72
Rot. Bonds7

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

N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109450034) has the molecular formula C18H34F3IN4O2 and a molecular weight of 522.39 g/mol. Its IUPAC name is N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109450034
Molecular FormulaC18H34F3IN4O2
Molecular Weight522.39 g/mol
Exact Mass522.17
IUPAC NameN'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C18H33F3N4O2.HI/c1-22-17(23-8-11-24(2)14-18(19,20)21)25-9-6-15(7-10-25)27-13-16-5-3-4-12-26-16;/h15-16H,3-14H2,1-2H3,(H,22,23);1H
InChIKeyVLZPUKZKCVVIPN-UHFFFAOYSA-N
XLogP2.72
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.39
LogP ≤ 52.72
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-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376830
N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377012
N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377013
N'-methyl-N-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377562
N-ethyl-N'-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378727
N-ethyl-N'-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378728
N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378915
N-(5-cyclohexyloxypentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378916
N-(3-cyclohexyloxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378953
N-(3-cyclohexyloxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378954
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

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109450034) is N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCN(C)CC(F)(F)F)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is VLZPUKZKCVVIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O2.HI/c1-22-17(23-8-11-24(2)14-18(19,20)21)25-9-6-15(7-10-25)27-13-16-5-3-4-12-26-16;/h15-16H,3-14H2,1-2H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 522.39 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109450034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).