N-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide

C19H35F3IN3O3 — CID 109448180

IUPACN-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C19H34F3N3O3.HI/c1-2-23-18(24-9-5-12-26-15-19(20,21)22)25-10-7-16(8-11-25)28-14-17-6-3-4-13-27-17;/h16-17H,2-15H2,1H3,(H,23,24);1H
InChIKeyUHMYSAMVTWGHRM-UHFFFAOYSA-N
MW537.41 g/mol
LogP3.59
Rot. Bonds9

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

N-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109448180) has the molecular formula C19H35F3IN3O3 and a molecular weight of 537.41 g/mol. Its IUPAC name is N-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109448180
Molecular FormulaC19H35F3IN3O3
Molecular Weight537.41 g/mol
Exact Mass537.17
IUPAC NameN-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C19H34F3N3O3.HI/c1-2-23-18(24-9-5-12-26-15-19(20,21)22)25-10-7-16(8-11-25)28-14-17-6-3-4-13-27-17;/h16-17H,2-15H2,1H3,(H,23,24);1H
InChIKeyUHMYSAMVTWGHRM-UHFFFAOYSA-N
XLogP3.59
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;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-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109447262

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide (CID 109448180) is N-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCOCC(F)(F)F)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is UHMYSAMVTWGHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F3N3O3.HI/c1-2-23-18(24-9-5-12-26-15-19(20,21)22)25-10-7-16(8-11-25)28-14-17-6-3-4-13-27-17;/h16-17H,2-15H2,1H3,(H,23,24);1H.
What are the key properties of N-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide?
N-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 537.41 g/mol, XLogP of 3.59, 9 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'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109448180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).