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

C16H33F3IN5 — CID 109376180

IUPACN-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H32F3N5.HI/c1-6-13(2)22(5)8-7-21-15(20-4)24-11-9-23(10-12-24)14(3)16(17,18)19;/h13-14H,6-12H2,1-5H3,(H,20,21);1H
InChIKeyYIPYHUFGBJMKHS-UHFFFAOYSA-N
MW479.37 g/mol
LogP2.48
Rot. Bonds6

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

N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376180) has the molecular formula C16H33F3IN5 and a molecular weight of 479.37 g/mol. Its IUPAC name is N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376180
Molecular FormulaC16H33F3IN5
Molecular Weight479.37 g/mol
Exact Mass479.17
IUPAC NameN-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H32F3N5.HI/c1-6-13(2)22(5)8-7-21-15(20-4)24-11-9-23(10-12-24)14(3)16(17,18)19;/h13-14H,6-12H2,1-5H3,(H,20,21);1H
InChIKeyYIPYHUFGBJMKHS-UHFFFAOYSA-N
XLogP2.48
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376180) is N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCC(C)N(C)CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is YIPYHUFGBJMKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N5.HI/c1-6-13(2)22(5)8-7-21-15(20-4)24-11-9-23(10-12-24)14(3)16(17,18)19;/h13-14H,6-12H2,1-5H3,(H,20,21);1H.
What are the key properties of N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 479.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).