1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

C22H32IN3O2S — CID 111659247

IUPAC1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C22H31N3O2S.HI/c1-18-9-7-12-21(15-18)19(2)16-25-22(23-3)24-13-8-14-28(26,27)17-20-10-5-4-6-11-20;/h4-7,9-12,15,19H,8,13-14,16-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyWUGGYAJSGCDTOG-UHFFFAOYSA-N
MW529.49 g/mol
LogP3.89
Rot. Bonds9

About 1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111659247) has the molecular formula C22H32IN3O2S and a molecular weight of 529.49 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111659247
Molecular FormulaC22H32IN3O2S
Molecular Weight529.49 g/mol
Exact Mass529.13
IUPAC Name1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C22H31N3O2S.HI/c1-18-9-7-12-21(15-18)19(2)16-25-22(23-3)24-13-8-14-28(26,27)17-20-10-5-4-6-11-20;/h4-7,9-12,15,19H,8,13-14,16-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyWUGGYAJSGCDTOG-UHFFFAOYSA-N
XLogP3.89
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 53.89
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide 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

2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111659239
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111660168
1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111890633
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111987034
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244981
1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681123
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343040
2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111659388
1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
CID 111358744

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (CID 111659247) is 1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is C/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCC(C)c1cccc(C)c1.I.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is WUGGYAJSGCDTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S.HI/c1-18-9-7-12-21(15-18)19(2)16-25-22(23-3)24-13-8-14-28(26,27)17-20-10-5-4-6-11-20;/h4-7,9-12,15,19H,8,13-14,16-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 529.49 g/mol, XLogP of 3.89, 9 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-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111659247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).