N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C23H28FIN6O — CID 111133246

IUPACN-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C23H27FN6O.HI/c1-25-23(27-16-18-7-8-20(19(24)15-18)30-10-9-26-17-30)29-13-11-28(12-14-29)21-5-3-4-6-22(21)31-2;/h3-10,15,17H,11-14,16H2,1-2H3,(H,25,27);1H
InChIKeyPAWRZTNJTAQFLF-UHFFFAOYSA-N
MW550.42 g/mol
LogP3.54
Rot. Bonds5

About N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111133246) has the molecular formula C23H28FIN6O and a molecular weight of 550.42 g/mol. Its IUPAC name is N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111133246
Molecular FormulaC23H28FIN6O
Molecular Weight550.42 g/mol
Exact Mass550.14
IUPAC NameN-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C23H27FN6O.HI/c1-25-23(27-16-18-7-8-20(19(24)15-18)30-10-9-26-17-30)29-13-11-28(12-14-29)21-5-3-4-6-22(21)31-2;/h3-10,15,17H,11-14,16H2,1-2H3,(H,25,27);1H
InChIKeyPAWRZTNJTAQFLF-UHFFFAOYSA-N
XLogP3.54
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 53.54
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133247
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
N-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132617
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526371
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111132665
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488895
4-(2-fluorophenyl)-N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111148470
4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111133871
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111165396
methyl 4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111132525
(E)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 60584791

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111133246) is N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)N1CCN(c2ccccc2OC)CC1.I.
What is the InChIKey of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is PAWRZTNJTAQFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O.HI/c1-25-23(27-16-18-7-8-20(19(24)15-18)30-10-9-26-17-30)29-13-11-28(12-14-29)21-5-3-4-6-22(21)31-2;/h3-10,15,17H,11-14,16H2,1-2H3,(H,25,27);1H.
What are the key properties of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 550.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111133246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).