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

C22H26ClFN4O2 — CID 111177724

IUPAC4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H26ClFN4O2/c1-25-22(28-10-8-27(9-11-28)20-5-3-2-4-19(20)23)26-7-6-16-12-18(24)13-17-14-29-15-30-21(16)17/h2-5,12-13H,6-11,14-15H2,1H3,(H,25,26)
InChIKeyVBFGZCASGNKESQ-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.29
Rot. Bonds4

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

4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111177724) has the molecular formula C22H26ClFN4O2 and a molecular weight of 432.93 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111177724
Molecular FormulaC22H26ClFN4O2
Molecular Weight432.93 g/mol
Exact Mass432.17
IUPAC Name4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H26ClFN4O2/c1-25-22(28-10-8-27(9-11-28)20-5-3-2-4-19(20)23)26-7-6-16-12-18(24)13-17-14-29-15-30-21(16)17/h2-5,12-13H,6-11,14-15H2,1H3,(H,25,26)
InChIKeyVBFGZCASGNKESQ-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.29
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
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111165703
ethyl 4-[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164249
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 119115719
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-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263512
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-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-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734872
1-[(2-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylguanidine;hydroiodide
CID 119130532

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide (CID 111177724) is 4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is VBFGZCASGNKESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O2/c1-25-22(28-10-8-27(9-11-28)20-5-3-2-4-19(20)23)26-7-6-16-12-18(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 4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide?
4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 432.93 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111177724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).