N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C20H26FIN4O3 — CID 111168584

IUPACN-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C20H25FN4O3.HI/c1-2-22-20(23-14-17(26)15-5-7-16(21)8-6-15)25-11-9-24(10-12-25)19(27)18-4-3-13-28-18;/h3-8,13,17,26H,2,9-12,14H2,1H3,(H,22,23);1H
InChIKeyRDMZQQNHOVQCCE-UHFFFAOYSA-N
MW516.36 g/mol
LogP2.49
Rot. Bonds5

About N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111168584) has the molecular formula C20H26FIN4O3 and a molecular weight of 516.36 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111168584
Molecular FormulaC20H26FIN4O3
Molecular Weight516.36 g/mol
Exact Mass516.10
IUPAC NameN-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C20H25FN4O3.HI/c1-2-22-20(23-14-17(26)15-5-7-16(21)8-6-15)25-11-9-24(10-12-25)19(27)18-4-3-13-28-18;/h3-8,13,17,26H,2,9-12,14H2,1H3,(H,22,23);1H
InChIKeyRDMZQQNHOVQCCE-UHFFFAOYSA-N
XLogP2.49
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 52.49
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-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168585
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168221
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167529
N-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751
N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111979868
N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166082
N'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492
N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide
CID 111168555
N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide
CID 111168894
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041
N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167746

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111168584) is N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is RDMZQQNHOVQCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3.HI/c1-2-22-20(23-14-17(26)15-5-7-16(21)8-6-15)25-11-9-24(10-12-25)19(27)18-4-3-13-28-18;/h3-8,13,17,26H,2,9-12,14H2,1H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 516.36 g/mol, XLogP of 2.49, 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-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111168584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).