N-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide

C17H25F3N4O — CID 111145372

IUPACN-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)nc1)N1CCCC(C)C1
InChIInChI=1S/C17H25F3N4O/c1-3-21-16(24-8-4-5-13(2)11-24)23-10-14-6-7-15(22-9-14)25-12-17(18,19)20/h6-7,9,13H,3-5,8,10-12H2,1-2H3,(H,21,23)
InChIKeyMKHVXFFPLXXZMG-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.22
Rot. Bonds5

About N-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide

N-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide (PubChem CID 111145372) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is N-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide
PubChem CID111145372
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC NameN-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)nc1)N1CCCC(C)C1
InChIInChI=1S/C17H25F3N4O/c1-3-21-16(24-8-4-5-13(2)11-24)23-10-14-6-7-15(22-9-14)25-12-17(18,19)20/h6-7,9,13H,3-5,8,10-12H2,1-2H3,(H,21,23)
InChIKeyMKHVXFFPLXXZMG-UHFFFAOYSA-N
XLogP3.22
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111261206
N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955435
(3R)-N-ethyl-3-hydroxy-N'-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550932
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550603
N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143913
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143751
ethyl 4-[[N-ethyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328080
1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111393771
N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724401
N',3,5-trimethyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111154600
(3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111549822

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide (CID 111145372) is N-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)nc1)N1CCCC(C)C1.
What is the InChIKey of N-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide?
The InChIKey is MKHVXFFPLXXZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-3-21-16(24-8-4-5-13(2)11-24)23-10-14-6-7-15(22-9-14)25-12-17(18,19)20/h6-7,9,13H,3-5,8,10-12H2,1-2H3,(H,21,23).
What are the key properties of N-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide?
N-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide has a molecular weight of 358.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111145372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).