N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

C20H26F3IN4O2 — CID 111234140

IUPACN-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccco1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C20H25F3N4O2.HI/c1-2-24-19(25-14-17(28)18-7-4-12-29-18)27-10-8-26(9-11-27)16-6-3-5-15(13-16)20(21,22)23;/h3-7,12-13,17,28H,2,8-11,14H2,1H3,(H,24,25);1H
InChIKeyWAJKPTVOJVFYEI-UHFFFAOYSA-N
MW538.35 g/mol
LogP3.74
Rot. Bonds5

About N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111234140) has the molecular formula C20H26F3IN4O2 and a molecular weight of 538.35 g/mol. Its IUPAC name is N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111234140
Molecular FormulaC20H26F3IN4O2
Molecular Weight538.35 g/mol
Exact Mass538.11
IUPAC NameN-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccco1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C20H25F3N4O2.HI/c1-2-24-19(25-14-17(28)18-7-4-12-29-18)27-10-8-26(9-11-27)16-6-3-5-15(13-16)20(21,22)23;/h3-7,12-13,17,28H,2,8-11,14H2,1H3,(H,24,25);1H
InChIKeyWAJKPTVOJVFYEI-UHFFFAOYSA-N
XLogP3.74
TPSA64.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.35
LogP ≤ 53.74
H-Bond Donors ≤ 52
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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Related Compounds

N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960934
4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide
CID 111238470
N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234188
N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111233954
N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
CID 111233927
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234156
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234200
3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
CID 111234077
N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111234096
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234138
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-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111233989

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (CID 111234140) is N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)c1ccco1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is WAJKPTVOJVFYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2.HI/c1-2-24-19(25-14-17(28)18-7-4-12-29-18)27-10-8-26(9-11-27)16-6-3-5-15(13-16)20(21,22)23;/h3-7,12-13,17,28H,2,8-11,14H2,1H3,(H,24,25);1H.
What are the key properties of N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 538.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111234140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).