2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

C19H34IN3O3S — CID 111635182

IUPAC2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C19H33N3O3S.HI/c1-6-20-18(22-15-19(2,3)12-14-26(5,23)24)21-13-11-16-7-9-17(25-4)10-8-16;/h7-10H,6,11-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyDJHKJYGLPTVQSK-UHFFFAOYSA-N
MW511.47 g/mol
LogP2.87
Rot. Bonds10

About 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111635182) has the molecular formula C19H34IN3O3S and a molecular weight of 511.47 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111635182
Molecular FormulaC19H34IN3O3S
Molecular Weight511.47 g/mol
Exact Mass511.14
IUPAC Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C19H33N3O3S.HI/c1-6-20-18(22-15-19(2,3)12-14-26(5,23)24)21-13-11-16-7-9-17(25-4)10-8-16;/h7-10H,6,11-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyDJHKJYGLPTVQSK-UHFFFAOYSA-N
XLogP2.87
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 52.87
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-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966965
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781443
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111634969
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111634911
1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169691
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-propylguanidine;hydroiodide
CID 111634795
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 109465001
methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111169755
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111772739
1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
CID 111634861
1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
CID 111634906
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111664383

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111635182) is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is DJHKJYGLPTVQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3S.HI/c1-6-20-18(22-15-19(2,3)12-14-26(5,23)24)21-13-11-16-7-9-17(25-4)10-8-16;/h7-10H,6,11-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 511.47 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111635182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).