1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine

C23H34N4O3S — CID 111686130

IUPAC1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)NC(C)(C)C)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C23H34N4O3S/c1-17-10-9-12-20(14-17)30-18(2)15-25-22(24-6)26-16-19-11-7-8-13-21(19)31(28,29)27-23(3,4)5/h7-14,18,27H,15-16H2,1-6H3,(H2,24,25,26)
InChIKeyXCQDOHMZIRNCJY-UHFFFAOYSA-N
MW446.62 g/mol
LogP3.20
Rot. Bonds8

About 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine (PubChem CID 111686130) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
PubChem CID111686130
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)NC(C)(C)C)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C23H34N4O3S/c1-17-10-9-12-20(14-17)30-18(2)15-25-22(24-6)26-16-19-11-7-8-13-21(19)31(28,29)27-23(3,4)5/h7-14,18,27H,15-16H2,1-6H3,(H2,24,25,26)
InChIKeyXCQDOHMZIRNCJY-UHFFFAOYSA-N
XLogP3.20
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 53.20
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'}

Analyze 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine 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-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899911
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685619
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111685968
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245325
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111685579
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685456
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685518
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111685798
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685359
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111685333
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266790
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228356

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine?
The IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine (CID 111686130) is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine.
What is the SMILES notation for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine?
The canonical SMILES for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine is C/N=C(/NCc1ccccc1S(=O)(=O)NC(C)(C)C)NCC(C)Oc1cccc(C)c1.
What is the InChIKey of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine?
The InChIKey is XCQDOHMZIRNCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-17-10-9-12-20(14-17)30-18(2)15-25-22(24-6)26-16-19-11-7-8-13-21(19)31(28,29)27-23(3,4)5/h7-14,18,27H,15-16H2,1-6H3,(H2,24,25,26).
What are the key properties of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine?
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine has a molecular weight of 446.62 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine is sourced from PubChem (CID 111686130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).