N-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide

C15H29F3N4 — CID 111143896

IUPACN-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CCCC(C)C1
InChIInChI=1S/C15H29F3N4/c1-4-19-14(22-10-5-7-13(2)11-22)20-8-6-9-21(3)12-15(16,17)18/h13H,4-12H2,1-3H3,(H,19,20)
InChIKeyXBSBAOHWYJPTIN-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.57
Rot. Bonds6

About N-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide

N-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide (PubChem CID 111143896) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is N-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide
PubChem CID111143896
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC NameN-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CCCC(C)C1
InChIInChI=1S/C15H29F3N4/c1-4-19-14(22-10-5-7-13(2)11-22)20-8-6-9-21(3)12-15(16,17)18/h13H,4-12H2,1-3H3,(H,19,20)
InChIKeyXBSBAOHWYJPTIN-UHFFFAOYSA-N
XLogP2.57
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide (CID 111143896) is N-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide is CCN/C(=N\CCCN(C)CC(F)(F)F)N1CCCC(C)C1.
What is the InChIKey of N-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide?
The InChIKey is XBSBAOHWYJPTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-4-19-14(22-10-5-7-13(2)11-22)20-8-6-9-21(3)12-15(16,17)18/h13H,4-12H2,1-3H3,(H,19,20).
What are the key properties of N-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide?
N-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide has a molecular weight of 322.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111143896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).