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

C14H28F3IN4O — CID 109376310

IUPACN'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H27F3N4O.HI/c1-4-18-13(19-6-11-22-5-2)21-9-7-20(8-10-21)12(3)14(15,16)17;/h12H,4-11H2,1-3H3,(H,18,19);1H
InChIKeyDWUBHPINAKJRFY-UHFFFAOYSA-N
MW452.30 g/mol
LogP2.17
Rot. Bonds6

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

N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376310) has the molecular formula C14H28F3IN4O and a molecular weight of 452.30 g/mol. Its IUPAC name is N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376310
Molecular FormulaC14H28F3IN4O
Molecular Weight452.30 g/mol
Exact Mass452.13
IUPAC NameN'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H27F3N4O.HI/c1-4-18-13(19-6-11-22-5-2)21-9-7-20(8-10-21)12(3)14(15,16)17;/h12H,4-11H2,1-3H3,(H,18,19);1H
InChIKeyDWUBHPINAKJRFY-UHFFFAOYSA-N
XLogP2.17
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 52.17
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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Related Compounds

N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376384
N-ethyl-N'-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377293
N-ethyl-N'-(5,5,5-trifluoropentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379373
N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379403
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378827
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376406
N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376328
N'-[(1-cyclopropylcyclopropyl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379367
N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376908
N-ethyl-N'-(1H-pyrazol-5-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379113
N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377687
N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379150

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376310) is N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOCC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is DWUBHPINAKJRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O.HI/c1-4-18-13(19-6-11-22-5-2)21-9-7-20(8-10-21)12(3)14(15,16)17;/h12H,4-11H2,1-3H3,(H,18,19);1H.
What are the key properties of N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 452.30 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).