N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C15H30F3IN4O — CID 109377056

IUPACN'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOCC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H29F3N4O.HI/c1-12(2)11-23-10-5-20-14(19-4)22-8-6-21(7-9-22)13(3)15(16,17)18;/h12-13H,5-11H2,1-4H3,(H,19,20);1H
InChIKeyIMNHJGXJDWTEGI-UHFFFAOYSA-N
MW466.33 g/mol
LogP2.42
Rot. Bonds6

About N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377056) has the molecular formula C15H30F3IN4O and a molecular weight of 466.33 g/mol. Its IUPAC name is N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377056
Molecular FormulaC15H30F3IN4O
Molecular Weight466.33 g/mol
Exact Mass466.14
IUPAC NameN'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOCC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H29F3N4O.HI/c1-12(2)11-23-10-5-20-14(19-4)22-8-6-21(7-9-22)13(3)15(16,17)18;/h12-13H,5-11H2,1-4H3,(H,19,20);1H
InChIKeyIMNHJGXJDWTEGI-UHFFFAOYSA-N
XLogP2.42
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377056) is N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCOCC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IMNHJGXJDWTEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O.HI/c1-12(2)11-23-10-5-20-14(19-4)22-8-6-21(7-9-22)13(3)15(16,17)18;/h12-13H,5-11H2,1-4H3,(H,19,20);1H.
What are the key properties of N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 466.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).