1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine

C20H27N3O2S — CID 111244981

IUPAC1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCc1ccc(C)cc1
InChIInChI=1S/C20H27N3O2S/c1-17-9-11-18(12-10-17)15-23-20(21-2)22-13-6-14-26(24,25)16-19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3,(H2,21,22,23)
InChIKeyDJNLVEWRPSTNAX-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.67
Rot. Bonds8

About 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine

1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine (PubChem CID 111244981) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
PubChem CID111244981
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCc1ccc(C)cc1
InChIInChI=1S/C20H27N3O2S/c1-17-9-11-18(12-10-17)15-23-20(21-2)22-13-6-14-26(24,25)16-19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3,(H2,21,22,23)
InChIKeyDJNLVEWRPSTNAX-UHFFFAOYSA-N
XLogP2.67
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.67
H-Bond Donors ≤ 52
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 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-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-(3-benzylsulfonylpropyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853713
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-(3-benzylsulfonylpropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268154
1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111890633
1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
CID 111358744
1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659247
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417211
1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356630
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961097

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine (CID 111244981) is 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine is C/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCc1ccc(C)cc1.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The InChIKey is DJNLVEWRPSTNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-17-9-11-18(12-10-17)15-23-20(21-2)22-13-6-14-26(24,25)16-19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine has a molecular weight of 373.52 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111244981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).