N-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide

C15H30F3IN4 — CID 111211034

IUPACN-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CCC(C)CC1.I
InChIInChI=1S/C15H29F3N4.HI/c1-4-19-14(22-10-6-13(2)7-11-22)20-8-5-9-21(3)12-15(16,17)18;/h13H,4-12H2,1-3H3,(H,19,20);1H
InChIKeyXRXKOHSMRPHSAG-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.19
Rot. Bonds6

About N-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111211034) has the molecular formula C15H30F3IN4 and a molecular weight of 450.33 g/mol. Its IUPAC name is N-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111211034
Molecular FormulaC15H30F3IN4
Molecular Weight450.33 g/mol
Exact Mass450.15
IUPAC NameN-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CCC(C)CC1.I
InChIInChI=1S/C15H29F3N4.HI/c1-4-19-14(22-10-6-13(2)7-11-22)20-8-5-9-21(3)12-15(16,17)18;/h13H,4-12H2,1-3H3,(H,19,20);1H
InChIKeyXRXKOHSMRPHSAG-UHFFFAOYSA-N
XLogP3.19
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.19
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539038
N'-propyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536343
N'-ethyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539039
N'-(2-methylpropyl)-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539230
4-methyl-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide
CID 91659422
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376134
N'-(2-cyclopropylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376290
N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376542
N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376543
N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376572
N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376573
N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377578

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide (CID 111211034) is N-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN(C)CC(F)(F)F)N1CCC(C)CC1.I.
What is the InChIKey of N-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is XRXKOHSMRPHSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4.HI/c1-4-19-14(22-10-6-13(2)7-11-22)20-8-5-9-21(3)12-15(16,17)18;/h13H,4-12H2,1-3H3,(H,19,20);1H.
What are the key properties of N-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide?
N-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 450.33 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111211034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).