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

C14H28F3IN4O2 — CID 109376630

IUPACN-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOCCOC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H27F3N4O2.HI/c1-12(14(15,16)17)20-5-7-21(8-6-20)13(18-2)19-4-9-23-11-10-22-3;/h12H,4-11H2,1-3H3,(H,18,19);1H
InChIKeyLRQSMZNTKOTPJX-UHFFFAOYSA-N
MW468.30 g/mol
LogP1.41
Rot. Bonds7

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

N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376630) has the molecular formula C14H28F3IN4O2 and a molecular weight of 468.30 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376630
Molecular FormulaC14H28F3IN4O2
Molecular Weight468.30 g/mol
Exact Mass468.12
IUPAC NameN-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOCCOC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H27F3N4O2.HI/c1-12(14(15,16)17)20-5-7-21(8-6-20)13(18-2)19-4-9-23-11-10-22-3;/h12H,4-11H2,1-3H3,(H,18,19);1H
InChIKeyLRQSMZNTKOTPJX-UHFFFAOYSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 51.41
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-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376630) is N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCOCCOC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is LRQSMZNTKOTPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O2.HI/c1-12(14(15,16)17)20-5-7-21(8-6-20)13(18-2)19-4-9-23-11-10-22-3;/h12H,4-11H2,1-3H3,(H,18,19);1H.
What are the key properties of N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 468.30 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).