4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide

C19H24F3IN4O — CID 111547072

IUPAC4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C19H23F3N4O.HI/c1-3-23-18(26-12-10-25(11-13-26)15(2)27)24-9-5-7-16-6-4-8-17(14-16)19(20,21)22;/h4,6,8,14H,3,9-13H2,1-2H3,(H,23,24);1H
InChIKeyQLGMWGQCHHLUHH-UHFFFAOYSA-N
MW508.33 g/mol
LogP2.80
Rot. Bonds2

About 4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111547072) has the molecular formula C19H24F3IN4O and a molecular weight of 508.33 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111547072
Molecular FormulaC19H24F3IN4O
Molecular Weight508.33 g/mol
Exact Mass508.09
IUPAC Name4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C19H23F3N4O.HI/c1-3-23-18(26-12-10-25(11-13-26)15(2)27)24-9-5-7-16-6-4-8-17(14-16)19(20,21)22;/h4,6,8,14H,3,9-13H2,1-2H3,(H,23,24);1H
InChIKeyQLGMWGQCHHLUHH-UHFFFAOYSA-N
XLogP2.80
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111996401
3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111997217
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111996003
tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111800383
1-cyclopentyl-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111754927
N',4-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide
CID 111980027
1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111800423
1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111994405
4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide
CID 111465931
4-acetyl-N'-[2-(3-chlorophenyl)-2-methylpropyl]-N-ethylpiperazine-1-carboximidamide
CID 110962793
N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234188
N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
CID 111233927

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide (CID 111547072) is 4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QLGMWGQCHHLUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O.HI/c1-3-23-18(26-12-10-25(11-13-26)15(2)27)24-9-5-7-16-6-4-8-17(14-16)19(20,21)22;/h4,6,8,14H,3,9-13H2,1-2H3,(H,23,24);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 508.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111547072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).