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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Related Compounds

N-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 69170249
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
N-methyl-N-propan-2-yl-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 86993491
(4-ethylpiperazin-1-yl)-[3-(2-hydroxypropan-2-yl)phenyl]methanone
CID 110486128
(2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one
CID 95270096
ethyl N-methyl-N-(1-methylpiperidin-4-yl)-N'-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7356612
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 106839086
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
N-[4-(4-ethylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 46113857
2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 116996896
4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
CID 78888469

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).