1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

C19H26N4O3S — CID 111182165

IUPAC1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)NCc1ccccc1)NCc1ccc(OC)cc1
InChIInChI=1S/C19H26N4O3S/c1-20-19(22-14-17-8-10-18(26-2)11-9-17)21-12-13-27(24,25)23-15-16-6-4-3-5-7-16/h3-11,23H,12-15H2,1-2H3,(H2,20,21,22)
InChIKeyKBVHIMKXJYNFRL-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.48
Rot. Bonds9

About 1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111182165) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111182165
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)NCc1ccccc1)NCc1ccc(OC)cc1
InChIInChI=1S/C19H26N4O3S/c1-20-19(22-14-17-8-10-18(26-2)11-9-17)21-12-13-27(24,25)23-15-16-6-4-3-5-7-16/h3-11,23H,12-15H2,1-2H3,(H2,20,21,22)
InChIKeyKBVHIMKXJYNFRL-UHFFFAOYSA-N
XLogP1.48
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134753
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005294
1-[2-(benzylsulfamoyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111635236
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417480
1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111573708
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938900
1-[2-(benzylsulfamoyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224583
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111579771
1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341141
N-benzyl-2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111169651
1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576723
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609855

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (CID 111182165) is 1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCCS(=O)(=O)NCc1ccccc1)NCc1ccc(OC)cc1.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is KBVHIMKXJYNFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-20-19(22-14-17-8-10-18(26-2)11-9-17)21-12-13-27(24,25)23-15-16-6-4-3-5-7-16/h3-11,23H,12-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 390.51 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111182165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).