N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide

C21H25F3N4O3 — CID 111168811

IUPACN-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H25F3N4O3/c1-2-25-20(26-14-16-5-7-17(8-6-16)31-15-21(22,23)24)28-11-9-27(10-12-28)19(29)18-4-3-13-30-18/h3-8,13H,2,9-12,14-15H2,1H3,(H,25,26)
InChIKeyRUGJADAFEIOWRV-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.14
Rot. Bonds6

About N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide

N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 111168811) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID111168811
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC NameN-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H25F3N4O3/c1-2-25-20(26-14-16-5-7-17(8-6-16)31-15-21(22,23)24)28-11-9-27(10-12-28)19(29)18-4-3-13-30-18/h3-8,13H,2,9-12,14-15H2,1H3,(H,25,26)
InChIKeyRUGJADAFEIOWRV-UHFFFAOYSA-N
XLogP3.14
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.14
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'}

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Related Compounds

N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166456
N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 111168163
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955435
N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168238
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167529
N'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166461
N-ethyl-4-(furan-2-carbonyl)-N'-[3-(4-methylphenoxy)propyl]piperazine-1-carboximidamide
CID 111166431
N-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751
N-[4-[[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111166068

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide (CID 111168811) is N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is RUGJADAFEIOWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-2-25-20(26-14-16-5-7-17(8-6-16)31-15-21(22,23)24)28-11-9-27(10-12-28)19(29)18-4-3-13-30-18/h3-8,13H,2,9-12,14-15H2,1H3,(H,25,26).
What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide?
N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 438.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111168811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).