1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C21H26IN5O2S — CID 111613577

IUPAC1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C21H25N5O2S.HI/c1-22-21(24-12-11-17-7-9-19(10-8-17)29(2,27)28)25-15-18-5-3-4-6-20(18)26-14-13-23-16-26;/h3-10,13-14,16H,11-12,15H2,1-2H3,(H2,22,24,25);1H
InChIKeyZEJIAPUDDHRIDE-UHFFFAOYSA-N
MW539.44 g/mol
LogP2.80
Rot. Bonds7

About 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111613577) has the molecular formula C21H26IN5O2S and a molecular weight of 539.44 g/mol. Its IUPAC name is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111613577
Molecular FormulaC21H26IN5O2S
Molecular Weight539.44 g/mol
Exact Mass539.09
IUPAC Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C21H25N5O2S.HI/c1-22-21(24-12-11-17-7-9-19(10-8-17)29(2,27)28)25-15-18-5-3-4-6-20(18)26-14-13-23-16-26;/h3-10,13-14,16H,11-12,15H2,1-2H3,(H2,22,24,25);1H
InChIKeyZEJIAPUDDHRIDE-UHFFFAOYSA-N
XLogP2.80
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
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

1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111230379
1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954851
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614953
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614705
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193923
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359195
3-[2-[[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668701
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613067
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942606
1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880778
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627066
1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111176161

Frequently Asked Questions

What is the IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111613577) is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccccc1-n1ccnc1.I.
What is the InChIKey of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is ZEJIAPUDDHRIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S.HI/c1-22-21(24-12-11-17-7-9-19(10-8-17)29(2,27)28)25-15-18-5-3-4-6-20(18)26-14-13-23-16-26;/h3-10,13-14,16H,11-12,15H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 539.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111613577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).