N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide

C23H31F2IN4O2 — CID 111367474

IUPACN-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1F)N1CCN(Cc2ccc(OC)c(F)c2)CC1.I
InChIInChI=1S/C23H30F2N4O2.HI/c1-3-26-23(27-15-21(30)18-6-4-5-7-19(18)24)29-12-10-28(11-13-29)16-17-8-9-22(31-2)20(25)14-17;/h4-9,14,21,30H,3,10-13,15-16H2,1-2H3,(H,26,27);1H
InChIKeyKSAADKVJGXWQGT-UHFFFAOYSA-N
MW560.43 g/mol
LogP3.41
Rot. Bonds7

About N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111367474) has the molecular formula C23H31F2IN4O2 and a molecular weight of 560.43 g/mol. Its IUPAC name is N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111367474
Molecular FormulaC23H31F2IN4O2
Molecular Weight560.43 g/mol
Exact Mass560.15
IUPAC NameN-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1F)N1CCN(Cc2ccc(OC)c(F)c2)CC1.I
InChIInChI=1S/C23H30F2N4O2.HI/c1-3-26-23(27-15-21(30)18-6-4-5-7-19(18)24)29-12-10-28(11-13-29)16-17-8-9-22(31-2)20(25)14-17;/h4-9,14,21,30H,3,10-13,15-16H2,1-2H3,(H,26,27);1H
InChIKeyKSAADKVJGXWQGT-UHFFFAOYSA-N
XLogP3.41
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.43
LogP ≤ 53.41
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

3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methylguanidine
CID 111366903
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205501
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378895
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205502
N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide
CID 111979749
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111164932
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 110959517
2-[[butylamino-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367492
ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162681
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989824
N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111498835

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide (CID 111367474) is N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)c1ccccc1F)N1CCN(Cc2ccc(OC)c(F)c2)CC1.I.
What is the InChIKey of N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KSAADKVJGXWQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O2.HI/c1-3-26-23(27-15-21(30)18-6-4-5-7-19(18)24)29-12-10-28(11-13-29)16-17-8-9-22(31-2)20(25)14-17;/h4-9,14,21,30H,3,10-13,15-16H2,1-2H3,(H,26,27);1H.
What are the key properties of N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 560.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111367474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).