2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide

C21H30IN3O3S — CID 111388961

IUPAC2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)NCCc1cc(C)ccc1OC.I
InChIInChI=1S/C21H29N3O3S.HI/c1-4-22-21(23-13-12-18-16-17(2)10-11-20(18)27-3)24-14-15-28(25,26)19-8-6-5-7-9-19;/h5-11,16H,4,12-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyQMBODCUDFOXMSQ-UHFFFAOYSA-N
MW531.46 g/mol
LogP3.19
Rot. Bonds9

About 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide

2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111388961) has the molecular formula C21H30IN3O3S and a molecular weight of 531.46 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111388961
Molecular FormulaC21H30IN3O3S
Molecular Weight531.46 g/mol
Exact Mass531.11
IUPAC Name2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)NCCc1cc(C)ccc1OC.I
InChIInChI=1S/C21H29N3O3S.HI/c1-4-22-21(23-13-12-18-16-17(2)10-11-20(18)27-3)24-14-15-28(25,26)19-8-6-5-7-9-19;/h5-11,16H,4,12-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyQMBODCUDFOXMSQ-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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

2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111786755
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833578
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111767974
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111389221
2-[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N-propylacetamide
CID 111389462
3-[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide
CID 71875751
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111179751
1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111578443
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111608284
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388980
2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111882450
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215923

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide (CID 111388961) is 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)c1ccccc1)NCCc1cc(C)ccc1OC.I.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is QMBODCUDFOXMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S.HI/c1-4-22-21(23-13-12-18-16-17(2)10-11-20(18)27-3)24-14-15-28(25,26)19-8-6-5-7-9-19;/h5-11,16H,4,12-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 531.46 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111388961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).