4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide

C17H26F3IN4O2 — CID 111959802

IUPAC4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N/C)NCc2cccnc2OCC(F)(F)F)CC1.I
InChIInChI=1S/C17H25F3N4O2.HI/c1-3-25-14-6-9-24(10-7-14)16(21-2)23-11-13-5-4-8-22-15(13)26-12-17(18,19)20;/h4-5,8,14H,3,6-7,9-12H2,1-2H3,(H,21,23);1H
InChIKeyCLEJNEQROBEQQK-UHFFFAOYSA-N
MW502.32 g/mol
LogP3.22
Rot. Bonds6

About 4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide

4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111959802) has the molecular formula C17H26F3IN4O2 and a molecular weight of 502.32 g/mol. Its IUPAC name is 4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111959802
Molecular FormulaC17H26F3IN4O2
Molecular Weight502.32 g/mol
Exact Mass502.11
IUPAC Name4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N/C)NCc2cccnc2OCC(F)(F)F)CC1.I
InChIInChI=1S/C17H25F3N4O2.HI/c1-3-25-14-6-9-24(10-7-14)16(21-2)23-11-13-5-4-8-22-15(13)26-12-17(18,19)20;/h4-5,8,14H,3,6-7,9-12H2,1-2H3,(H,21,23);1H
InChIKeyCLEJNEQROBEQQK-UHFFFAOYSA-N
XLogP3.22
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.32
LogP ≤ 53.22
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-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427182
ethyl 4-[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163542
N-[(2-ethoxy-3-pyridinyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210891
4-ethoxy-N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958210
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111746537
4-ethoxy-N-[(2-ethoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960028
4-(3-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111291140
N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide
CID 109488885
N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983370
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111867448
N-[(2-ethoxy-3-pyridinyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144415
N'-methyl-2-(2-methylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide
CID 109480828

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111959802) is 4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide is CCOC1CCN(/C(=N/C)NCc2cccnc2OCC(F)(F)F)CC1.I.
What is the InChIKey of 4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is CLEJNEQROBEQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2.HI/c1-3-25-14-6-9-24(10-7-14)16(21-2)23-11-13-5-4-8-22-15(13)26-12-17(18,19)20;/h4-5,8,14H,3,6-7,9-12H2,1-2H3,(H,21,23);1H.
What are the key properties of 4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide?
4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 502.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111959802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).