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

C16H28IN3O3S — CID 111573708

IUPAC1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)C(C)(C)C)NCc1ccc(OC)cc1.I
InChIInChI=1S/C16H27N3O3S.HI/c1-16(2,3)23(20,21)11-10-18-15(17-4)19-12-13-6-8-14(22-5)9-7-13;/h6-9H,10-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyBWUYSNDWMKUGAH-UHFFFAOYSA-N
MW469.39 g/mol
LogP2.19
Rot. Bonds6

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

1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111573708) has the molecular formula C16H28IN3O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111573708
Molecular FormulaC16H28IN3O3S
Molecular Weight469.39 g/mol
Exact Mass469.09
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)C(C)(C)C)NCc1ccc(OC)cc1.I
InChIInChI=1S/C16H27N3O3S.HI/c1-16(2,3)23(20,21)11-10-18-15(17-4)19-12-13-6-8-14(22-5)9-7-13;/h6-9H,10-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyBWUYSNDWMKUGAH-UHFFFAOYSA-N
XLogP2.19
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 52.19
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'}

Analyze 1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111573500
1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182165
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833204
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623
1-(2-cyclopropylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111604779
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182997
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111573796
1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183775

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111573708) is 1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)C(C)(C)C)NCc1ccc(OC)cc1.I.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is BWUYSNDWMKUGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S.HI/c1-16(2,3)23(20,21)11-10-18-15(17-4)19-12-13-6-8-14(22-5)9-7-13;/h6-9H,10-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 469.39 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111573708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).