1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H27ClIN3O3S — CID 111680477

IUPAC1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C20H26ClN3O3S.HI/c1-15(27-19-10-8-18(21)9-11-19)12-23-20(22-2)24-13-16-4-6-17(7-5-16)14-28(3,25)26;/h4-11,15H,12-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyBVGJCUJCSKTEJM-UHFFFAOYSA-N
MW551.88 g/mol
LogP3.64
Rot. Bonds8

About 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111680477) has the molecular formula C20H27ClIN3O3S and a molecular weight of 551.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111680477
Molecular FormulaC20H27ClIN3O3S
Molecular Weight551.88 g/mol
Exact Mass551.05
IUPAC Name1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C20H26ClN3O3S.HI/c1-15(27-19-10-8-18(21)9-11-19)12-23-20(22-2)24-13-16-4-6-17(7-5-16)14-28(3,25)26;/h4-11,15H,12-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyBVGJCUJCSKTEJM-UHFFFAOYSA-N
XLogP3.64
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.88
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]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

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111678226
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111680452
1-[2-(4-chlorophenoxy)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445368
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111680695
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
1-[2-(4-chlorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111680511
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111518278
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 75468254
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109445937
1-[(4-chlorophenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502911
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111680683
1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680831

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111680477) is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NCC(C)Oc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BVGJCUJCSKTEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S.HI/c1-15(27-19-10-8-18(21)9-11-19)12-23-20(22-2)24-13-16-4-6-17(7-5-16)14-28(3,25)26;/h4-11,15H,12-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 551.88 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111680477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).