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

C17H34F3IN4O2 — CID 109377504

IUPACN-[2-(2-butoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H33F3N4O2.HI/c1-4-5-11-25-13-14-26-12-6-22-16(21-3)24-9-7-23(8-10-24)15(2)17(18,19)20;/h15H,4-14H2,1-3H3,(H,21,22);1H
InChIKeyKZVJMGHRBSHFNQ-UHFFFAOYSA-N
MW510.38 g/mol
LogP2.58
Rot. Bonds10

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

N-[2-(2-butoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377504) has the molecular formula C17H34F3IN4O2 and a molecular weight of 510.38 g/mol. Its IUPAC name is N-[2-(2-butoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(2-butoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377504
Molecular FormulaC17H34F3IN4O2
Molecular Weight510.38 g/mol
Exact Mass510.17
IUPAC NameN-[2-(2-butoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H33F3N4O2.HI/c1-4-5-11-25-13-14-26-12-6-22-16(21-3)24-9-7-23(8-10-24)15(2)17(18,19)20;/h15H,4-14H2,1-3H3,(H,21,22);1H
InChIKeyKZVJMGHRBSHFNQ-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 52.58
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-butoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(2-butoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377504) is N-[2-(2-butoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(2-butoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(2-butoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCCCOCCOCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[2-(2-butoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KZVJMGHRBSHFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4O2.HI/c1-4-5-11-25-13-14-26-12-6-22-16(21-3)24-9-7-23(8-10-24)15(2)17(18,19)20;/h15H,4-14H2,1-3H3,(H,21,22);1H.
What are the key properties of N-[2-(2-butoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[2-(2-butoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 510.38 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-butoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).