1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide

C14H16Cl2F2IN5 — CID 111198129

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cl)cc1Cl)NCc1nccn1C(F)F.I
InChIInChI=1S/C14H15Cl2F2N5.HI/c1-19-14(21-7-9-2-3-10(15)6-11(9)16)22-8-12-20-4-5-23(12)13(17)18;/h2-6,13H,7-8H2,1H3,(H2,19,21,22);1H
InChIKeyCMLPUORKHBJHIR-UHFFFAOYSA-N
MW490.12 g/mol
LogP4.07
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide

1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111198129) has the molecular formula C14H16Cl2F2IN5 and a molecular weight of 490.12 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111198129
Molecular FormulaC14H16Cl2F2IN5
Molecular Weight490.12 g/mol
Exact Mass488.98
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cl)cc1Cl)NCc1nccn1C(F)F.I
InChIInChI=1S/C14H15Cl2F2N5.HI/c1-19-14(21-7-9-2-3-10(15)6-11(9)16)22-8-12-20-4-5-23(12)13(17)18;/h2-6,13H,7-8H2,1H3,(H2,19,21,22);1H
InChIKeyCMLPUORKHBJHIR-UHFFFAOYSA-N
XLogP4.07
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.12
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[3-(2,4-dichlorophenyl)propyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111720269
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111708677
1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111197037
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360209
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111878525
4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264316
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848224
1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111845834
1-[(2,4-dichlorophenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893037
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111357170
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939037

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide (CID 111198129) is 1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(Cl)cc1Cl)NCc1nccn1C(F)F.I.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is CMLPUORKHBJHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2F2N5.HI/c1-19-14(21-7-9-2-3-10(15)6-11(9)16)22-8-12-20-4-5-23(12)13(17)18;/h2-6,13H,7-8H2,1H3,(H2,19,21,22);1H.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 490.12 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111198129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).