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

C22H28FN5O2 — CID 111219243

IUPACN-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H28FN5O2/c1-2-24-22(28-11-9-27(10-12-28)20-5-3-4-7-25-20)26-8-6-17-13-19(23)14-18-15-29-16-30-21(17)18/h3-5,7,13-14H,2,6,8-12,15-16H2,1H3,(H,24,26)
InChIKeyJNYDGIFQWMIEAV-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.42
Rot. Bonds5

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

N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111219243) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111219243
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC NameN-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H28FN5O2/c1-2-24-22(28-11-9-27(10-12-28)20-5-3-4-7-25-20)26-8-6-17-13-19(23)14-18-15-29-16-30-21(17)18/h3-5,7,13-14H,2,6,8-12,15-16H2,1H3,(H,24,26)
InChIKeyJNYDGIFQWMIEAV-UHFFFAOYSA-N
XLogP2.42
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961978
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956609
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219399
N-ethyl-N'-(2-methoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219949
N-ethyl-4-pyridin-2-yl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 111983962
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728356
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527130
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220969
N-ethyl-4-pyridin-2-yl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111221185
N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220041
N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219101
N-ethyl-N'-(2-phenoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219578

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111219243) is N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is JNYDGIFQWMIEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-2-24-22(28-11-9-27(10-12-28)20-5-3-4-7-25-20)26-8-6-17-13-19(23)14-18-15-29-16-30-21(17)18/h3-5,7,13-14H,2,6,8-12,15-16H2,1H3,(H,24,26).
What are the key properties of N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 413.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111219243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).