2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

C18H24N4O2S — CID 111024333

IUPAC2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H24N4O2S/c1-22(2)18(21-14-16-6-4-3-5-7-16)20-13-12-15-8-10-17(11-9-15)25(19,23)24/h3-11H,12-14H2,1-2H3,(H,20,21)(H2,19,23,24)
InChIKeyAYCAEPATEDOCRD-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.58
Rot. Bonds6

About 2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111024333) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111024333
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H24N4O2S/c1-22(2)18(21-14-16-6-4-3-5-7-16)20-13-12-15-8-10-17(11-9-15)25(19,23)24/h3-11H,12-14H2,1-2H3,(H,20,21)(H2,19,23,24)
InChIKeyAYCAEPATEDOCRD-UHFFFAOYSA-N
XLogP1.58
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045119
3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine
CID 111085375
2-benzyl-1,1-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802496
1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 118398414
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111066939
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide
CID 111034192
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956
2-[4-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075300
2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111030115

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111024333) is 2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is CN(C)/C(=N\Cc1ccccc1)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is AYCAEPATEDOCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-22(2)18(21-14-16-6-4-3-5-7-16)20-13-12-15-8-10-17(11-9-15)25(19,23)24/h3-11H,12-14H2,1-2H3,(H,20,21)(H2,19,23,24).
What are the key properties of 2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 360.48 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111024333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).