N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

C24H27FN6O — CID 111220871

IUPACN-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H27FN6O/c1-2-27-24(31-14-12-30(13-15-31)23-7-3-4-11-28-23)29-17-19-8-9-22(21(25)16-19)32-20-6-5-10-26-18-20/h3-11,16,18H,2,12-15,17H2,1H3,(H,27,29)
InChIKeyOHTAKKOWBLEOLI-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.70
Rot. Bonds6

About N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111220871) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111220871
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC NameN-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H27FN6O/c1-2-27-24(31-14-12-30(13-15-31)23-7-3-4-11-28-23)29-17-19-8-9-22(21(25)16-19)32-20-6-5-10-26-18-20/h3-11,16,18H,2,12-15,17H2,1H3,(H,27,29)
InChIKeyOHTAKKOWBLEOLI-UHFFFAOYSA-N
XLogP3.70
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.70
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'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207167
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219239
N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220476
N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219795
N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221413
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219476
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219682
N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726536
N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221136
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
N-ethyl-4-pyridin-2-yl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111219193

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111220871) is N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is OHTAKKOWBLEOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O/c1-2-27-24(31-14-12-30(13-15-31)23-7-3-4-11-28-23)29-17-19-8-9-22(21(25)16-19)32-20-6-5-10-26-18-20/h3-11,16,18H,2,12-15,17H2,1H3,(H,27,29).
What are the key properties of N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 434.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111220871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).