2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine

C19H26N4O2S — CID 110949090

IUPAC2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NC(C)c1ccccc1
InChIInChI=1S/C19H26N4O2S/c1-15(18-7-5-4-6-8-18)23-19(20-2)22-13-16-9-11-17(12-10-16)14-26(24,25)21-3/h4-12,15,21H,13-14H2,1-3H3,(H2,20,22,23)
InChIKeyTWWJHAJKAOTUFQ-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.16
Rot. Bonds7

About 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine

2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine (PubChem CID 110949090) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine
PubChem CID110949090
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NC(C)c1ccccc1
InChIInChI=1S/C19H26N4O2S/c1-15(18-7-5-4-6-8-18)23-19(20-2)22-13-16-9-11-17(12-10-16)14-26(24,25)21-3/h4-12,15,21H,13-14H2,1-3H3,(H2,20,22,23)
InChIKeyTWWJHAJKAOTUFQ-UHFFFAOYSA-N
XLogP2.16
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.16
H-Bond Donors ≤ 53
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

1-benzyl-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110953648
1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea
CID 46486002
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
1-[(4-fluorophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949028
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948075
2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111178432
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325939
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110952456
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952455
2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 110948318
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969589
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109482521

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine?
The IUPAC name of 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine (CID 110949090) is 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine is C/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NC(C)c1ccccc1.
What is the InChIKey of 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine?
The InChIKey is TWWJHAJKAOTUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-15(18-7-5-4-6-8-18)23-19(20-2)22-13-16-9-11-17(12-10-16)14-26(24,25)21-3/h4-12,15,21H,13-14H2,1-3H3,(H2,20,22,23).
What are the key properties of 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine?
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine has a molecular weight of 374.51 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 110949090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).