1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C22H29ClIN3O2S — CID 111613234

IUPAC1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccc(Cl)cc2)CCC1.I
InChIInChI=1S/C22H28ClN3O2S.HI/c1-24-21(25-15-12-17-4-10-20(11-5-17)29(2,27)28)26-16-22(13-3-14-22)18-6-8-19(23)9-7-18;/h4-11H,3,12-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyUIWKDPPVTPPQKI-UHFFFAOYSA-N
MW561.92 g/mol
LogP4.19
Rot. Bonds7

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

1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111613234) has the molecular formula C22H29ClIN3O2S and a molecular weight of 561.92 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111613234
Molecular FormulaC22H29ClIN3O2S
Molecular Weight561.92 g/mol
Exact Mass561.07
IUPAC Name1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccc(Cl)cc2)CCC1.I
InChIInChI=1S/C22H28ClN3O2S.HI/c1-24-21(25-15-12-17-4-10-20(11-5-17)29(2,27)28)26-16-22(13-3-14-22)18-6-8-19(23)9-7-18;/h4-11H,3,12-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyUIWKDPPVTPPQKI-UHFFFAOYSA-N
XLogP4.19
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.92
LogP ≤ 54.19
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

2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111614851
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614749
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111835911
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111640158
2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111614545
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111986619
1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111791010
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111098242
1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613729
1-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570806
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945221

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111613234) is 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccc(Cl)cc2)CCC1.I.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is UIWKDPPVTPPQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2S.HI/c1-24-21(25-15-12-17-4-10-20(11-5-17)29(2,27)28)26-16-22(13-3-14-22)18-6-8-19(23)9-7-18;/h4-11H,3,12-16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 561.92 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111613234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).