1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C17H30IN3O4S — CID 111573500

IUPAC1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)C(C)(C)C)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C17H29N3O4S.HI/c1-17(2,3)25(21,22)10-9-19-16(18-4)20-12-13-7-8-14(23-5)11-15(13)24-6;/h7-8,11H,9-10,12H2,1-6H3,(H2,18,19,20);1H
InChIKeyOWNBELSRYHVXQG-UHFFFAOYSA-N
MW499.42 g/mol
LogP2.20
Rot. Bonds7

About 1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111573500) has the molecular formula C17H30IN3O4S and a molecular weight of 499.42 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111573500
Molecular FormulaC17H30IN3O4S
Molecular Weight499.42 g/mol
Exact Mass499.10
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)C(C)(C)C)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C17H29N3O4S.HI/c1-17(2,3)25(21,22)10-9-19-16(18-4)20-12-13-7-8-14(23-5)11-15(13)24-6;/h7-8,11H,9-10,12H2,1-6H3,(H2,18,19,20);1H
InChIKeyOWNBELSRYHVXQG-UHFFFAOYSA-N
XLogP2.20
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 52.20
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-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111879009
1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111573708
1-(2-tert-butylsulfonylethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111573368
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345091
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958
1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880072
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111878569
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111878568
1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215656
1-[(4-bromophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875730
1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131879

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111573500) is 1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)C(C)(C)C)NCc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is OWNBELSRYHVXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4S.HI/c1-17(2,3)25(21,22)10-9-19-16(18-4)20-12-13-7-8-14(23-5)11-15(13)24-6;/h7-8,11H,9-10,12H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 499.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111573500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).