N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C23H32FIN4O3 — CID 111164932

IUPACN'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C23H31FN4O3.HI/c1-4-25-23(26-16-21(29)20-15-19(30-2)9-10-22(20)31-3)28-13-11-27(12-14-28)18-7-5-17(24)6-8-18;/h5-10,15,21,29H,4,11-14,16H2,1-3H3,(H,25,26);1H
InChIKeyJJSQROMDIXRNEW-UHFFFAOYSA-N
MW558.44 g/mol
LogP3.28
Rot. Bonds7

About N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111164932) has the molecular formula C23H32FIN4O3 and a molecular weight of 558.44 g/mol. Its IUPAC name is N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111164932
Molecular FormulaC23H32FIN4O3
Molecular Weight558.44 g/mol
Exact Mass558.15
IUPAC NameN'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C23H31FN4O3.HI/c1-4-25-23(26-16-21(29)20-15-19(30-2)9-10-22(20)31-3)28-13-11-27(12-14-28)18-7-5-17(24)6-8-18;/h5-10,15,21,29H,4,11-14,16H2,1-3H3,(H,25,26);1H
InChIKeyJJSQROMDIXRNEW-UHFFFAOYSA-N
XLogP3.28
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162681
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486169
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263568
methyl 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111165026
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111988074
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996048
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133196
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992784
N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide
CID 111367474
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307206
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111995426
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480867

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111164932) is N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)ccc1OC)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JJSQROMDIXRNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3.HI/c1-4-25-23(26-16-21(29)20-15-19(30-2)9-10-22(20)31-3)28-13-11-27(12-14-28)18-7-5-17(24)6-8-18;/h5-10,15,21,29H,4,11-14,16H2,1-3H3,(H,25,26);1H.
What are the key properties of N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 558.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111164932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).