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

C15H28F3IN4O — CID 109376388

IUPACN-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H27F3N4O.HI/c1-3-19-14(20-11-13-5-4-10-23-13)22-8-6-21(7-9-22)12(2)15(16,17)18;/h12-13H,3-11H2,1-2H3,(H,19,20);1H
InChIKeyAWCIJDMBPWUQQA-UHFFFAOYSA-N
MW464.31 g/mol
LogP2.32
Rot. Bonds4

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

N-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376388) has the molecular formula C15H28F3IN4O and a molecular weight of 464.31 g/mol. Its IUPAC name is N-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376388
Molecular FormulaC15H28F3IN4O
Molecular Weight464.31 g/mol
Exact Mass464.13
IUPAC NameN-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H27F3N4O.HI/c1-3-19-14(20-11-13-5-4-10-23-13)22-8-6-21(7-9-22)12(2)15(16,17)18;/h12-13H,3-11H2,1-2H3,(H,19,20);1H
InChIKeyAWCIJDMBPWUQQA-UHFFFAOYSA-N
XLogP2.32
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376388) is N-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is AWCIJDMBPWUQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O.HI/c1-3-19-14(20-11-13-5-4-10-23-13)22-8-6-21(7-9-22)12(2)15(16,17)18;/h12-13H,3-11H2,1-2H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 464.31 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).