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

C15H30F3IN4O2 — CID 109376914

IUPACN-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCCOC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H29F3N4O2.HI/c1-4-19-14(20-5-10-24-12-11-23-3)22-8-6-21(7-9-22)13(2)15(16,17)18;/h13H,4-12H2,1-3H3,(H,19,20);1H
InChIKeyQHARXYYOOGISGV-UHFFFAOYSA-N
MW482.33 g/mol
LogP1.80
Rot. Bonds8

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

N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376914) has the molecular formula C15H30F3IN4O2 and a molecular weight of 482.33 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376914
Molecular FormulaC15H30F3IN4O2
Molecular Weight482.33 g/mol
Exact Mass482.14
IUPAC NameN-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCCOC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H29F3N4O2.HI/c1-4-19-14(20-5-10-24-12-11-23-3)22-8-6-21(7-9-22)13(2)15(16,17)18;/h13H,4-12H2,1-3H3,(H,19,20);1H
InChIKeyQHARXYYOOGISGV-UHFFFAOYSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376914) is N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOCCOC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QHARXYYOOGISGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O2.HI/c1-4-19-14(20-5-10-24-12-11-23-3)22-8-6-21(7-9-22)13(2)15(16,17)18;/h13H,4-12H2,1-3H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 482.33 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).