3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide

C15H24F3N5O — CID 111046693

IUPAC3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)C1
InChIInChI=1S/C15H24F3N5O/c1-11-4-3-8-23(10-11)13(19)21-6-5-14(24,15(16,17)18)12-20-7-9-22(12)2/h7,9,11,24H,3-6,8,10H2,1-2H3,(H2,19,21)
InChIKeyUIEAHHXURYIEAI-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.61
Rot. Bonds4

About 3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide

3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide (PubChem CID 111046693) has the molecular formula C15H24F3N5O and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide
PubChem CID111046693
Molecular FormulaC15H24F3N5O
Molecular Weight347.39 g/mol
Exact Mass347.19
IUPAC Name3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)C1
InChIInChI=1S/C15H24F3N5O/c1-11-4-3-8-23(10-11)13(19)21-6-5-14(24,15(16,17)18)12-20-7-9-22(12)2/h7,9,11,24H,3-6,8,10H2,1-2H3,(H2,19,21)
InChIKeyUIEAHHXURYIEAI-UHFFFAOYSA-N
XLogP1.61
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide
CID 120661191
N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide
CID 111046709
N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111046708
tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111046704
1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 119118319
1-cyclohexyl-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110959368
N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide
CID 111992473
N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111995758
4-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboxamide
CID 94060327
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111020017
N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119114676
1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111046674

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide?
The IUPAC name of 3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide (CID 111046693) is 3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide.
What is the SMILES notation for 3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide?
The canonical SMILES for 3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide is CC1CCCN(/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)C1.
What is the InChIKey of 3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide?
The InChIKey is UIEAHHXURYIEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5O/c1-11-4-3-8-23(10-11)13(19)21-6-5-14(24,15(16,17)18)12-20-7-9-22(12)2/h7,9,11,24H,3-6,8,10H2,1-2H3,(H2,19,21).
What are the key properties of 3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide?
3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide has a molecular weight of 347.39 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111046693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).