N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C14H28F3IN4 — CID 109376458

IUPACN-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H27F3N4.HI/c1-5-18-13(19-10-11(2)3)21-8-6-20(7-9-21)12(4)14(15,16)17;/h11-12H,5-10H2,1-4H3,(H,18,19);1H
InChIKeyJGKUNRQRQCPADV-UHFFFAOYSA-N
MW436.30 g/mol
LogP2.79
Rot. Bonds4

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

N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376458) has the molecular formula C14H28F3IN4 and a molecular weight of 436.30 g/mol. Its IUPAC name is N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376458
Molecular FormulaC14H28F3IN4
Molecular Weight436.30 g/mol
Exact Mass436.13
IUPAC NameN-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H27F3N4.HI/c1-5-18-13(19-10-11(2)3)21-8-6-20(7-9-21)12(4)14(15,16)17;/h11-12H,5-10H2,1-4H3,(H,18,19);1H
InChIKeyJGKUNRQRQCPADV-UHFFFAOYSA-N
XLogP2.79
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 52.79
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-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376458) is N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JGKUNRQRQCPADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4.HI/c1-5-18-13(19-10-11(2)3)21-8-6-20(7-9-21)12(4)14(15,16)17;/h11-12H,5-10H2,1-4H3,(H,18,19);1H.
What are the key properties of N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 436.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).