N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide

C21H25FN4O2 — CID 119115719

IUPACN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(/NCc1cc(F)cc2c1OCOC2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25FN4O2/c1-23-21(26-9-7-25(8-10-26)19-5-3-2-4-6-19)24-13-16-11-18(22)12-17-14-27-15-28-20(16)17/h2-6,11-12H,7-10,13-15H2,1H3,(H,23,24)
InChIKeyHLGHKXZPZPPZEV-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.59
Rot. Bonds3

About N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide

N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide (PubChem CID 119115719) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
PubChem CID119115719
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(/NCc1cc(F)cc2c1OCOC2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25FN4O2/c1-23-21(26-9-7-25(8-10-26)19-5-3-2-4-6-19)24-13-16-11-18(22)12-17-14-27-15-28-20(16)17/h2-6,11-12H,7-10,13-15H2,1H3,(H,23,24)
InChIKeyHLGHKXZPZPPZEV-UHFFFAOYSA-N
XLogP2.59
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.59
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-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111165703
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961978
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-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 119116479
methyl 1-[N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119131171
1-[(2-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylguanidine;hydroiodide
CID 119130532
ethyl 4-[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164249
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 119131007
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-[(3-fluorophenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962144
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

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
The IUPAC name of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide (CID 119115719) is N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
The canonical SMILES for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide is C/N=C(/NCc1cc(F)cc2c1OCOC2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
The InChIKey is HLGHKXZPZPPZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-23-21(26-9-7-25(8-10-26)19-5-3-2-4-6-19)24-13-16-11-18(22)12-17-14-27-15-28-20(16)17/h2-6,11-12H,7-10,13-15H2,1H3,(H,23,24).
What are the key properties of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide has a molecular weight of 384.46 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 119115719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).