1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine

C20H28N4O3S — CID 111417849

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H28N4O3S/c1-21-20(22-14-9-15-27-18-11-5-4-6-12-18)23-16-17-10-7-8-13-19(17)28(25,26)24(2)3/h4-8,10-13H,9,14-16H2,1-3H3,(H2,21,22,23)
InChIKeyQKBTUIHMMAEHES-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.07
Rot. Bonds9

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine (PubChem CID 111417849) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
PubChem CID111417849
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H28N4O3S/c1-21-20(22-14-9-15-27-18-11-5-4-6-12-18)23-16-17-10-7-8-13-19(17)28(25,26)24(2)3/h4-8,10-13H,9,14-16H2,1-3H3,(H2,21,22,23)
InChIKeyQKBTUIHMMAEHES-UHFFFAOYSA-N
XLogP2.07
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943432
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691875
1-(3-cyclopentylpropyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111947009
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646979
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215724
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905374
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641284
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847287
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111891219
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349683

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine (CID 111417849) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine is C/N=C(\NCCCOc1ccccc1)NCc1ccccc1S(=O)(=O)N(C)C.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine?
The InChIKey is QKBTUIHMMAEHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-21-20(22-14-9-15-27-18-11-5-4-6-12-18)23-16-17-10-7-8-13-19(17)28(25,26)24(2)3/h4-8,10-13H,9,14-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine has a molecular weight of 404.54 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111417849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).