1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide

C21H30IN3O3S — CID 111641159

IUPAC1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C21H29N3O3S.HI/c1-17(18-9-11-19(27-3)12-10-18)13-14-23-21(22-2)24-15-16-28(25,26)20-7-5-4-6-8-20;/h4-12,17H,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyUXMKOBOVFGAWET-UHFFFAOYSA-N
MW531.46 g/mol
LogP3.45
Rot. Bonds9

About 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide (PubChem CID 111641159) has the molecular formula C21H30IN3O3S and a molecular weight of 531.46 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
PubChem CID111641159
Molecular FormulaC21H30IN3O3S
Molecular Weight531.46 g/mol
Exact Mass531.11
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C21H29N3O3S.HI/c1-17(18-9-11-19(27-3)12-10-18)13-14-23-21(22-2)24-15-16-28(25,26)20-7-5-4-6-8-20;/h4-12,17H,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyUXMKOBOVFGAWET-UHFFFAOYSA-N
XLogP3.45
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
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

1-[2-(methanesulfonamido)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641126
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111641627
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640612
1-[[2-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641366
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641360
1-[2-(benzenesulfonyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249126
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111640931
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641284
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640550
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402768
1-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640845
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641368

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide (CID 111641159) is 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCC(C)c1ccc(OC)cc1)NCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is UXMKOBOVFGAWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S.HI/c1-17(18-9-11-19(27-3)12-10-18)13-14-23-21(22-2)24-15-16-28(25,26)20-7-5-4-6-8-20;/h4-12,17H,13-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 531.46 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111641159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).