4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide

C21H24ClFN4O2 — CID 111069990

IUPAC4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide
SMILESN/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClFN4O2/c22-17-1-3-19(4-2-17)26-7-9-27(10-8-26)21(24)25-6-5-15-11-18(23)12-16-13-28-14-29-20(15)16/h1-4,11-12H,5-10,13-14H2,(H2,24,25)
InChIKeyJUZKTLOJHXUOLO-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.03
Rot. Bonds4

About 4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide

4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111069990) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111069990
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC Name4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide
SMILESN/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClFN4O2/c22-17-1-3-19(4-2-17)26-7-9-27(10-8-26)21(24)25-6-5-15-11-18(23)12-16-13-28-14-29-20(15)16/h1-4,11-12H,5-10,13-14H2,(H2,24,25)
InChIKeyJUZKTLOJHXUOLO-UHFFFAOYSA-N
XLogP3.03
TPSA63.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111069998
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961978
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111165703
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)piperazine
CID 17482114
N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 119121394
4-(3-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186718
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 119115719
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
4-(4-chlorophenyl)-N'-(2-thiomorpholin-4-ylethyl)piperazine-1-carboximidamide
CID 119146625
2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine
CID 111069970
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide (CID 111069990) is 4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide is N/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is JUZKTLOJHXUOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c22-17-1-3-19(4-2-17)26-7-9-27(10-8-26)21(24)25-6-5-15-11-18(23)12-16-13-28-14-29-20(15)16/h1-4,11-12H,5-10,13-14H2,(H2,24,25).
What are the key properties of 4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide?
4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 418.90 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111069990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).