propan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate

C18H24F3N3O2 — CID 3886112

IUPACpropan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate
SMILESCCN1CCN(/C(=N/C(=O)c2cccc(C(F)(F)F)c2)OC(C)C)CC1
InChIInChI=1S/C18H24F3N3O2/c1-4-23-8-10-24(11-9-23)17(26-13(2)3)22-16(25)14-6-5-7-15(12-14)18(19,20)21/h5-7,12-13H,4,8-11H2,1-3H3/b22-17-
InChIKeyAGAOYGSQCCERRZ-XLNRJJMWSA-N
MW371.40 g/mol
LogP3.26
Rot. Bonds3

About propan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate

propan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate (PubChem CID 3886112) has the molecular formula C18H24F3N3O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is propan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate.

Molecular Properties

Compound Namepropan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate
PubChem CID3886112
Molecular FormulaC18H24F3N3O2
Molecular Weight371.40 g/mol
Exact Mass371.18
IUPAC Namepropan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate
SMILESCCN1CCN(/C(=N/C(=O)c2cccc(C(F)(F)F)c2)OC(C)C)CC1
InChIInChI=1S/C18H24F3N3O2/c1-4-23-8-10-24(11-9-23)17(26-13(2)3)22-16(25)14-6-5-7-15(12-14)18(19,20)21/h5-7,12-13H,4,8-11H2,1-3H3/b22-17-
InChIKeyAGAOYGSQCCERRZ-XLNRJJMWSA-N
XLogP3.26
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate?
The IUPAC name of propan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate (CID 3886112) is propan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate.
What is the SMILES notation for propan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate?
The canonical SMILES for propan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate is CCN1CCN(/C(=N/C(=O)c2cccc(C(F)(F)F)c2)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate?
The InChIKey is AGAOYGSQCCERRZ-XLNRJJMWSA-N. The full InChI is InChI=1S/C18H24F3N3O2/c1-4-23-8-10-24(11-9-23)17(26-13(2)3)22-16(25)14-6-5-7-15(12-14)18(19,20)21/h5-7,12-13H,4,8-11H2,1-3H3/b22-17-.
What are the key properties of propan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate?
propan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate has a molecular weight of 371.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-ethyl-N-[3-(trifluoromethyl)benzoyl]piperazine-1-carboximidate is sourced from PubChem (CID 3886112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).