N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C15H30F3IN4 — CID 109376572

IUPACN-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCC(CC)CN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H29F3N4.HI/c1-5-13(6-2)11-20-14(19-4)22-9-7-21(8-10-22)12(3)15(16,17)18;/h12-13H,5-11H2,1-4H3,(H,19,20);1H
InChIKeyUJEFAGDAAUQAIT-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.18
Rot. Bonds5

About N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376572) has the molecular formula C15H30F3IN4 and a molecular weight of 450.33 g/mol. Its IUPAC name is N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376572
Molecular FormulaC15H30F3IN4
Molecular Weight450.33 g/mol
Exact Mass450.15
IUPAC NameN-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCC(CC)CN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H29F3N4.HI/c1-5-13(6-2)11-20-14(19-4)22-9-7-21(8-10-22)12(3)15(16,17)18;/h12-13H,5-11H2,1-4H3,(H,19,20);1H
InChIKeyUJEFAGDAAUQAIT-UHFFFAOYSA-N
XLogP3.18
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376572) is N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCC(CC)CN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is UJEFAGDAAUQAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4.HI/c1-5-13(6-2)11-20-14(19-4)22-9-7-21(8-10-22)12(3)15(16,17)18;/h12-13H,5-11H2,1-4H3,(H,19,20);1H.
What are the key properties of N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 450.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).