4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C18H24ClF2IN6 — CID 111264316

IUPAC4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nccn1C(F)F)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C18H23ClF2N6.HI/c1-13-3-4-14(19)11-15(13)25-7-9-26(10-8-25)18(22-2)24-12-16-23-5-6-27(16)17(20)21;/h3-6,11,17H,7-10,12H2,1-2H3,(H,22,24);1H
InChIKeyFWEWZIDGJGYNDC-UHFFFAOYSA-N
MW524.79 g/mol
LogP3.76
Rot. Bonds4

About 4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111264316) has the molecular formula C18H24ClF2IN6 and a molecular weight of 524.79 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111264316
Molecular FormulaC18H24ClF2IN6
Molecular Weight524.79 g/mol
Exact Mass524.08
IUPAC Name4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nccn1C(F)F)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C18H23ClF2N6.HI/c1-13-3-4-14(19)11-15(13)25-7-9-26(10-8-25)18(22-2)24-12-16-23-5-6-27(16)17(20)21;/h3-6,11,17H,7-10,12H2,1-2H3,(H,22,24);1H
InChIKeyFWEWZIDGJGYNDC-UHFFFAOYSA-N
XLogP3.76
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.79
LogP ≤ 53.76
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119131335
1-(5-chloro-2-methylphenyl)-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
CID 78828337
4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264214
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide
CID 119131338
1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111198129
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264354
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264168
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264222
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111264150
1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111197037
4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide
CID 111264107
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111917065

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111264316) is 4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nccn1C(F)F)N1CCN(c2cc(Cl)ccc2C)CC1.I.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is FWEWZIDGJGYNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF2N6.HI/c1-13-3-4-14(19)11-15(13)25-7-9-26(10-8-25)18(22-2)24-12-16-23-5-6-27(16)17(20)21;/h3-6,11,17H,7-10,12H2,1-2H3,(H,22,24);1H.
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 524.79 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111264316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).