4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C21H28FIN4O2 — CID 111061352

IUPAC4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCOCCOc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1.I
InChIInChI=1S/C21H27FN4O2.HI/c1-27-14-15-28-20-8-2-17(3-9-20)16-24-21(23)26-12-10-25(11-13-26)19-6-4-18(22)5-7-19;/h2-9H,10-16H2,1H3,(H2,23,24);1H
InChIKeyAELFPOHSGBEZEW-UHFFFAOYSA-N
MW514.38 g/mol
LogP3.11
Rot. Bonds7

About 4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111061352) has the molecular formula C21H28FIN4O2 and a molecular weight of 514.38 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111061352
Molecular FormulaC21H28FIN4O2
Molecular Weight514.38 g/mol
Exact Mass514.12
IUPAC Name4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCOCCOc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1.I
InChIInChI=1S/C21H27FN4O2.HI/c1-27-14-15-28-20-8-2-17(3-9-20)16-24-21(23)26-12-10-25(11-13-26)19-6-4-18(22)5-7-19;/h2-9H,10-16H2,1H3,(H2,23,24);1H
InChIKeyAELFPOHSGBEZEW-UHFFFAOYSA-N
XLogP3.11
TPSA63.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[[4-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 75511965
N'-[[4-(dimethylamino)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111033194
4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111030255
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111054161
4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111038776
4-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410
4-(4-fluorophenyl)-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111024115
4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 120974042
4-(4-fluorophenyl)-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111052092
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111049618
4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111036569

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111061352) is 4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is COCCOc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1.I.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is AELFPOHSGBEZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2.HI/c1-27-14-15-28-20-8-2-17(3-9-20)16-24-21(23)26-12-10-25(11-13-26)19-6-4-18(22)5-7-19;/h2-9H,10-16H2,1H3,(H2,23,24);1H.
What are the key properties of 4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 514.38 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111061352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).