1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine

C17H29N3O2S — CID 111634726

IUPAC1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1C)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C17H29N3O2S/c1-14-8-6-7-9-15(14)12-19-16(18-4)20-13-17(2,3)10-11-23(5,21)22/h6-9H,10-13H2,1-5H3,(H2,18,19,20)
InChIKeyCLYZUSXUFBKJQY-UHFFFAOYSA-N
MW339.50 g/mol
LogP2.12
Rot. Bonds7

About 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine

1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine (PubChem CID 111634726) has the molecular formula C17H29N3O2S and a molecular weight of 339.50 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine
PubChem CID111634726
Molecular FormulaC17H29N3O2S
Molecular Weight339.50 g/mol
Exact Mass339.20
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1C)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C17H29N3O2S/c1-14-8-6-7-9-15(14)12-19-16(18-4)20-13-17(2,3)10-11-23(5,21)22/h6-9H,10-13H2,1-5H3,(H2,18,19,20)
InChIKeyCLYZUSXUFBKJQY-UHFFFAOYSA-N
XLogP2.12
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 52.12
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'}

Analyze 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]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-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
CID 111634976
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111634731
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111635036
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111634993
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111634778
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360894
tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111775671
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111634880
N-tert-butyl-2-[[N-(2,2-dimethyl-4-methylsulfonylbutyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111634811
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine (CID 111634726) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine is C/N=C(/NCc1ccccc1C)NCC(C)(C)CCS(C)(=O)=O.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The InChIKey is CLYZUSXUFBKJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-14-8-6-7-9-15(14)12-19-16(18-4)20-13-17(2,3)10-11-23(5,21)22/h6-9H,10-13H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine has a molecular weight of 339.50 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111634726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).