N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

C23H31F3IN5O — CID 111234138

IUPACN-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCn1ccccc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C23H30F3N5O.HI/c1-2-27-22(28-11-4-6-13-30-12-5-3-10-21(30)32)31-16-14-29(15-17-31)20-9-7-8-19(18-20)23(24,25)26;/h3,5,7-10,12,18H,2,4,6,11,13-17H2,1H3,(H,27,28);1H
InChIKeyFLSQGYFBEBPYGX-UHFFFAOYSA-N
MW577.43 g/mol
LogP4.05
Rot. Bonds7

About N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111234138) has the molecular formula C23H31F3IN5O and a molecular weight of 577.43 g/mol. Its IUPAC name is N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111234138
Molecular FormulaC23H31F3IN5O
Molecular Weight577.43 g/mol
Exact Mass577.15
IUPAC NameN-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCn1ccccc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C23H30F3N5O.HI/c1-2-27-22(28-11-4-6-13-30-12-5-3-10-21(30)32)31-16-14-29(15-17-31)20-9-7-8-19(18-20)23(24,25)26;/h3,5,7-10,12,18H,2,4,6,11,13-17H2,1H3,(H,27,28);1H
InChIKeyFLSQGYFBEBPYGX-UHFFFAOYSA-N
XLogP4.05
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide with MolForge

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Related Compounds

N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960898
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955415
4-acetyl-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 110962613
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234156
N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111233954
4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109450555
ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164792
N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234094
N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
CID 111233927
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 111264309
N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234188
(3R)-N-ethyl-3-hydroxy-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550115

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (CID 111234138) is N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCn1ccccc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I.
What is the InChIKey of N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is FLSQGYFBEBPYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O.HI/c1-2-27-22(28-11-4-6-13-30-12-5-3-10-21(30)32)31-16-14-29(15-17-31)20-9-7-8-19(18-20)23(24,25)26;/h3,5,7-10,12,18H,2,4,6,11,13-17H2,1H3,(H,27,28);1H.
What are the key properties of N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 577.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111234138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).