N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C20H26FIN4O — CID 111184191

IUPACN-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C20H25FN4O.HI/c1-22-20(23-11-10-16-6-8-17(21)9-7-16)25-14-12-24(13-15-25)18-4-2-3-5-19(18)26;/h2-9,26H,10-15H2,1H3,(H,22,23);1H
InChIKeyOIIBAYPSBBUAJX-UHFFFAOYSA-N
MW484.36 g/mol
LogP3.09
Rot. Bonds4

About N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111184191) has the molecular formula C20H26FIN4O and a molecular weight of 484.36 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111184191
Molecular FormulaC20H26FIN4O
Molecular Weight484.36 g/mol
Exact Mass484.11
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C20H25FN4O.HI/c1-22-20(23-11-10-16-6-8-17(21)9-7-16)25-14-12-24(13-15-25)18-4-2-3-5-19(18)26;/h2-9,26H,10-15H2,1H3,(H,22,23);1H
InChIKeyOIIBAYPSBBUAJX-UHFFFAOYSA-N
XLogP3.09
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-(2-hydroxyphenyl)-N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111185957
4-(2-hydroxyphenyl)-N'-methyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111184585
4-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133316
N-ethyl-N'-[(4-fluorophenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185043
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184853
N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184809
N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111977341
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
N-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186120
4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111184432

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111184191) is N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(F)cc1)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is OIIBAYPSBBUAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O.HI/c1-22-20(23-11-10-16-6-8-17(21)9-7-16)25-14-12-24(13-15-25)18-4-2-3-5-19(18)26;/h2-9,26H,10-15H2,1H3,(H,22,23);1H.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 484.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111184191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).