N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

C20H27F3IN5O — CID 111234200

IUPACN'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C20H26F3N5O.HI/c1-4-24-19(25-13-18-26-14(2)15(3)29-18)28-10-8-27(9-11-28)17-7-5-6-16(12-17)20(21,22)23;/h5-7,12H,4,8-11,13H2,1-3H3,(H,24,25);1H
InChIKeyUOTTVLWUZKYNSC-UHFFFAOYSA-N
MW537.37 g/mol
LogP4.22
Rot. Bonds4

About N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111234200) has the molecular formula C20H27F3IN5O and a molecular weight of 537.37 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111234200
Molecular FormulaC20H27F3IN5O
Molecular Weight537.37 g/mol
Exact Mass537.12
IUPAC NameN'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C20H26F3N5O.HI/c1-4-24-19(25-13-18-26-14(2)15(3)29-18)28-10-8-27(9-11-28)17-7-5-6-16(12-17)20(21,22)23;/h5-7,12H,4,8-11,13H2,1-3H3,(H,24,25);1H
InChIKeyUOTTVLWUZKYNSC-UHFFFAOYSA-N
XLogP4.22
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
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'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165434
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111148720
4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111264361
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133244
N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111233954
N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234188
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234140
N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111233989
3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
CID 111234077
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234156
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

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (CID 111234200) is N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I.
What is the InChIKey of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is UOTTVLWUZKYNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O.HI/c1-4-24-19(25-13-18-26-14(2)15(3)29-18)28-10-8-27(9-11-28)17-7-5-6-16(12-17)20(21,22)23;/h5-7,12H,4,8-11,13H2,1-3H3,(H,24,25);1H.
What are the key properties of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 537.37 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111234200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).