4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide

C23H27FN6 — CID 111165413

IUPAC4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(Cn2ccnc2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN6/c1-25-23(30-14-12-29(13-15-30)22-8-6-21(24)7-9-22)27-16-19-2-4-20(5-3-19)17-28-11-10-26-18-28/h2-11,18H,12-17H2,1H3,(H,25,27)
InChIKeyOHENFXVBJYOSCP-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.97
Rot. Bonds5

About 4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide

4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111165413) has the molecular formula C23H27FN6 and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111165413
Molecular FormulaC23H27FN6
Molecular Weight406.51 g/mol
Exact Mass406.23
IUPAC Name4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(Cn2ccnc2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN6/c1-25-23(30-14-12-29(13-15-30)22-8-6-21(24)7-9-22)27-16-19-2-4-20(5-3-19)17-28-11-10-26-18-28/h2-11,18H,12-17H2,1H3,(H,25,27)
InChIKeyOHENFXVBJYOSCP-UHFFFAOYSA-N
XLogP2.97
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.97
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

4-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165661
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210327
N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111165797
4-(2-chlorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111177691
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442932
4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 111165836
4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165810
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 55721620
ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156284
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453028
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111165396
N-(2-imidazol-1-ylethyl)-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961738

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide (CID 111165413) is 4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1ccc(Cn2ccnc2)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is OHENFXVBJYOSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6/c1-25-23(30-14-12-29(13-15-30)22-8-6-21(24)7-9-22)27-16-19-2-4-20(5-3-19)17-28-11-10-26-18-28/h2-11,18H,12-17H2,1H3,(H,25,27).
What are the key properties of 4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide?
4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 406.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111165413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).