N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C17H32F3IN6 — CID 109376762

IUPACN'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CN2CCN1CC2)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H31F3N6.HI/c1-3-21-16(22-12-15-13-23-4-6-25(15)7-5-23)26-10-8-24(9-11-26)14(2)17(18,19)20;/h14-15H,3-13H2,1-2H3,(H,21,22);1H
InChIKeyCHGXFNJEPINLIZ-UHFFFAOYSA-N
MW504.38 g/mol
LogP1.14
Rot. Bonds4

About N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376762) has the molecular formula C17H32F3IN6 and a molecular weight of 504.38 g/mol. Its IUPAC name is N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376762
Molecular FormulaC17H32F3IN6
Molecular Weight504.38 g/mol
Exact Mass504.17
IUPAC NameN'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CN2CCN1CC2)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H31F3N6.HI/c1-3-21-16(22-12-15-13-23-4-6-25(15)7-5-23)26-10-8-24(9-11-26)14(2)17(18,19)20;/h14-15H,3-13H2,1-2H3,(H,21,22);1H
InChIKeyCHGXFNJEPINLIZ-UHFFFAOYSA-N
XLogP1.14
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376762) is N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CN2CCN1CC2)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is CHGXFNJEPINLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N6.HI/c1-3-21-16(22-12-15-13-23-4-6-25(15)7-5-23)26-10-8-24(9-11-26)14(2)17(18,19)20;/h14-15H,3-13H2,1-2H3,(H,21,22);1H.
What are the key properties of N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 504.38 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).