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

C20H26FN5 — CID 111219239

IUPACN-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H26FN5/c1-3-22-20(24-15-17-8-7-16(2)18(21)14-17)26-12-10-25(11-13-26)19-6-4-5-9-23-19/h4-9,14H,3,10-13,15H2,1-2H3,(H,22,24)
InChIKeyZBTPGLDKWCFPNQ-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.82
Rot. Bonds4

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

N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111219239) has the molecular formula C20H26FN5 and a molecular weight of 355.46 g/mol. Its IUPAC name is N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111219239
Molecular FormulaC20H26FN5
Molecular Weight355.46 g/mol
Exact Mass355.22
IUPAC NameN-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H26FN5/c1-3-22-20(24-15-17-8-7-16(2)18(21)14-17)26-12-10-25(11-13-26)19-6-4-5-9-23-19/h4-9,14H,3,10-13,15H2,1-2H3,(H,22,24)
InChIKeyZBTPGLDKWCFPNQ-UHFFFAOYSA-N
XLogP2.82
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[(4-fluoro-3-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220476
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205295
N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219795
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111845288
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797
N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220871
N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221136
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
CID 111221135
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111221134
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111219239) is N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(C)c(F)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is ZBTPGLDKWCFPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5/c1-3-22-20(24-15-17-8-7-16(2)18(21)14-17)26-12-10-25(11-13-26)19-6-4-5-9-23-19/h4-9,14H,3,10-13,15H2,1-2H3,(H,22,24).
What are the key properties of N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 355.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111219239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).