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

C13H26F3IN4O — CID 109377516

IUPACN-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCOCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C13H25F3N4O.HI/c1-4-21-10-5-18-12(17-3)20-8-6-19(7-9-20)11(2)13(14,15)16;/h11H,4-10H2,1-3H3,(H,17,18);1H
InChIKeyMFFNUZWSDOHKMX-UHFFFAOYSA-N
MW438.28 g/mol
LogP1.78
Rot. Bonds5

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

N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377516) has the molecular formula C13H26F3IN4O and a molecular weight of 438.28 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377516
Molecular FormulaC13H26F3IN4O
Molecular Weight438.28 g/mol
Exact Mass438.11
IUPAC NameN-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCOCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C13H25F3N4O.HI/c1-4-21-10-5-18-12(17-3)20-8-6-19(7-9-20)11(2)13(14,15)16;/h11H,4-10H2,1-3H3,(H,17,18);1H
InChIKeyMFFNUZWSDOHKMX-UHFFFAOYSA-N
XLogP1.78
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377516) is N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCOCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is MFFNUZWSDOHKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O.HI/c1-4-21-10-5-18-12(17-3)20-8-6-19(7-9-20)11(2)13(14,15)16;/h11H,4-10H2,1-3H3,(H,17,18);1H.
What are the key properties of N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 438.28 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).