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

C15H31F3IN5 — CID 109376662

IUPACN'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN(C)C(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H30F3N5.HI/c1-12(2)21(5)7-6-20-14(19-4)23-10-8-22(9-11-23)13(3)15(16,17)18;/h12-13H,6-11H2,1-5H3,(H,19,20);1H
InChIKeyOIBFMYFALWQBLO-UHFFFAOYSA-N
MW465.35 g/mol
LogP2.09
Rot. Bonds5

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

N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376662) has the molecular formula C15H31F3IN5 and a molecular weight of 465.35 g/mol. Its IUPAC name is N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376662
Molecular FormulaC15H31F3IN5
Molecular Weight465.35 g/mol
Exact Mass465.16
IUPAC NameN'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN(C)C(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H30F3N5.HI/c1-12(2)21(5)7-6-20-14(19-4)23-10-8-22(9-11-23)13(3)15(16,17)18;/h12-13H,6-11H2,1-5H3,(H,19,20);1H
InChIKeyOIBFMYFALWQBLO-UHFFFAOYSA-N
XLogP2.09
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 52.09
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'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376662) is N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCN(C)C(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is OIBFMYFALWQBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3N5.HI/c1-12(2)21(5)7-6-20-14(19-4)23-10-8-22(9-11-23)13(3)15(16,17)18;/h12-13H,6-11H2,1-5H3,(H,19,20);1H.
What are the key properties of N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 465.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).