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

C15H19ClF2IN5 — CID 111197037

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(Cl)cc1)NCc1nccn1C(F)F.I
InChIInChI=1S/C15H18ClF2N5.HI/c1-19-15(21-7-6-11-2-4-12(16)5-3-11)22-10-13-20-8-9-23(13)14(17)18;/h2-5,8-9,14H,6-7,10H2,1H3,(H2,19,21,22);1H
InChIKeyZIXWSHFGGYKAJC-UHFFFAOYSA-N
MW469.71 g/mol
LogP3.46
Rot. Bonds6

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

1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111197037) has the molecular formula C15H19ClF2IN5 and a molecular weight of 469.71 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111197037
Molecular FormulaC15H19ClF2IN5
Molecular Weight469.71 g/mol
Exact Mass469.03
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(Cl)cc1)NCc1nccn1C(F)F.I
InChIInChI=1S/C15H18ClF2N5.HI/c1-19-15(21-7-6-11-2-4-12(16)5-3-11)22-10-13-20-8-9-23(13)14(17)18;/h2-5,8-9,14H,6-7,10H2,1H3,(H2,19,21,22);1H
InChIKeyZIXWSHFGGYKAJC-UHFFFAOYSA-N
XLogP3.46
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.71
LogP ≤ 53.46
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-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111892000
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171463
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549220
1-[3-(2,4-dichlorophenyl)propyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111720269
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214649
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111246253
1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111198129
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193680
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350505
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-nonylguanidine
CID 111386127
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111708677
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532070

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide (CID 111197037) is 1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(Cl)cc1)NCc1nccn1C(F)F.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZIXWSHFGGYKAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N5.HI/c1-19-15(21-7-6-11-2-4-12(16)5-3-11)22-10-13-20-8-9-23(13)14(17)18;/h2-5,8-9,14H,6-7,10H2,1H3,(H2,19,21,22);1H.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 469.71 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111197037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).