3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine

C22H31N3O2S — CID 111283291

IUPAC3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine
SMILESCCc1ccc(CN(C)/C(=N/C)NCCCS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H31N3O2S/c1-4-19-11-13-20(14-12-19)17-25(3)22(23-2)24-15-8-16-28(26,27)18-21-9-6-5-7-10-21/h5-7,9-14H,4,8,15-18H2,1-3H3,(H,23,24)
InChIKeyIQDQBVAMOQYYPB-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.26
Rot. Bonds9

About 3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine

3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111283291) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111283291
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine
SMILESCCc1ccc(CN(C)/C(=N/C)NCCCS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H31N3O2S/c1-4-19-11-13-20(14-12-19)17-25(3)22(23-2)24-15-8-16-28(26,27)18-21-9-6-5-7-10-21/h5-7,9-14H,4,8,15-18H2,1-3H3,(H,23,24)
InChIKeyIQDQBVAMOQYYPB-UHFFFAOYSA-N
XLogP3.26
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine 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

3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300066
3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287364
1-benzyl-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
1-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111283136
1-benzyl-1,2-dimethyl-3-pentylguanidine
CID 110951158
3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275473
1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110950925
3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111275472
1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951401
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111293139
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275200

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine (CID 111283291) is 3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine is CCc1ccc(CN(C)/C(=N/C)NCCCS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is IQDQBVAMOQYYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-4-19-11-13-20(14-12-19)17-25(3)22(23-2)24-15-8-16-28(26,27)18-21-9-6-5-7-10-21/h5-7,9-14H,4,8,15-18H2,1-3H3,(H,23,24).
What are the key properties of 3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine?
3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 401.58 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111283291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).