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

C17H34F3IN4O — CID 109379365

IUPACN-ethyl-N'-[2-ethyl-2-(hydroxymethyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CO)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H33F3N4O.HI/c1-5-16(6-2,13-25)12-22-15(21-7-3)24-10-8-23(9-11-24)14(4)17(18,19)20;/h14,25H,5-13H2,1-4H3,(H,21,22);1H
InChIKeyWMHNTXQGKNMUKL-UHFFFAOYSA-N
MW494.38 g/mol
LogP2.94
Rot. Bonds7

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

N-ethyl-N'-[2-ethyl-2-(hydroxymethyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379365) has the molecular formula C17H34F3IN4O and a molecular weight of 494.38 g/mol. Its IUPAC name is N-ethyl-N'-[2-ethyl-2-(hydroxymethyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-ethyl-2-(hydroxymethyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109379365
Molecular FormulaC17H34F3IN4O
Molecular Weight494.38 g/mol
Exact Mass494.17
IUPAC NameN-ethyl-N'-[2-ethyl-2-(hydroxymethyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CO)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H33F3N4O.HI/c1-5-16(6-2,13-25)12-22-15(21-7-3)24-10-8-23(9-11-24)14(4)17(18,19)20;/h14,25H,5-13H2,1-4H3,(H,21,22);1H
InChIKeyWMHNTXQGKNMUKL-UHFFFAOYSA-N
XLogP2.94
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
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-ethyl-N'-[2-ethyl-2-(hydroxymethyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-ethyl-2-(hydroxymethyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379365) is N-ethyl-N'-[2-ethyl-2-(hydroxymethyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-ethyl-2-(hydroxymethyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-ethyl-2-(hydroxymethyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(CC)(CC)CO)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-ethyl-2-(hydroxymethyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is WMHNTXQGKNMUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4O.HI/c1-5-16(6-2,13-25)12-22-15(21-7-3)24-10-8-23(9-11-24)14(4)17(18,19)20;/h14,25H,5-13H2,1-4H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-[2-ethyl-2-(hydroxymethyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-ethyl-2-(hydroxymethyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 494.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-ethyl-2-(hydroxymethyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).