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

C22H26FN7 — CID 111219795

IUPACN-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H26FN7/c1-2-25-22(29-13-11-28(12-14-29)21-5-3-4-8-26-21)27-16-18-6-7-20(19(23)15-18)30-10-9-24-17-30/h3-10,15,17H,2,11-14,16H2,1H3,(H,25,27)
InChIKeyVUDJYJGZUSVDBD-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.69
Rot. Bonds5

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

N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111219795) has the molecular formula C22H26FN7 and a molecular weight of 407.50 g/mol. Its IUPAC name is N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111219795
Molecular FormulaC22H26FN7
Molecular Weight407.50 g/mol
Exact Mass407.22
IUPAC NameN-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H26FN7/c1-2-25-22(29-13-11-28(12-14-29)21-5-3-4-8-26-21)27-16-18-6-7-20(19(23)15-18)30-10-9-24-17-30/h3-10,15,17H,2,11-14,16H2,1H3,(H,25,27)
InChIKeyVUDJYJGZUSVDBD-UHFFFAOYSA-N
XLogP2.69
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.69
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-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-pyridin-3-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220871
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'-[[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-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207819
N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221437
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-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-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111219795) is N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is VUDJYJGZUSVDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7/c1-2-25-22(29-13-11-28(12-14-29)21-5-3-4-8-26-21)27-16-18-6-7-20(19(23)15-18)30-10-9-24-17-30/h3-10,15,17H,2,11-14,16H2,1H3,(H,25,27).
What are the key properties of N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 407.50 g/mol, XLogP of 2.69, 5 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-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111219795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).