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

C22H26F2N4O2 — CID 111165703

IUPACN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N4O2/c1-25-22(28-10-8-27(9-11-28)20-4-2-18(23)3-5-20)26-7-6-16-12-19(24)13-17-14-29-15-30-21(16)17/h2-5,12-13H,6-11,14-15H2,1H3,(H,25,26)
InChIKeyYNUUUOPZQXRSGS-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.77
Rot. Bonds4

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

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111165703) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111165703
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N4O2/c1-25-22(28-10-8-27(9-11-28)20-4-2-18(23)3-5-20)26-7-6-16-12-19(24)13-17-14-29-15-30-21(16)17/h2-5,12-13H,6-11,14-15H2,1H3,(H,25,26)
InChIKeyYNUUUOPZQXRSGS-UHFFFAOYSA-N
XLogP2.77
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.77
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

4-(3-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186718
4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111177724
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 119115719
ethyl 4-[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164249
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961978
4-ethoxy-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960224
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263513
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733776
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487946
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728512
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263512
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)piperazine
CID 17482114

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide (CID 111165703) is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is YNUUUOPZQXRSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-25-22(28-10-8-27(9-11-28)20-4-2-18(23)3-5-20)26-7-6-16-12-19(24)13-17-14-29-15-30-21(16)17/h2-5,12-13H,6-11,14-15H2,1H3,(H,25,26).
What are the key properties of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 416.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111165703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).