2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

C15H24Cl2IN3O2S — CID 111720294

IUPAC2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(Cl)cc1Cl)NCCS(C)(=O)=O.I
InChIInChI=1S/C15H23Cl2N3O2S.HI/c1-3-18-15(20-9-10-23(2,21)22)19-8-4-5-12-6-7-13(16)11-14(12)17;/h6-7,11H,3-5,8-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyMJMAHTSQTYEPJE-UHFFFAOYSA-N
MW508.25 g/mol
LogP3.14
Rot. Bonds8

About 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111720294) has the molecular formula C15H24Cl2IN3O2S and a molecular weight of 508.25 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID111720294
Molecular FormulaC15H24Cl2IN3O2S
Molecular Weight508.25 g/mol
Exact Mass507.00
IUPAC Name2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(Cl)cc1Cl)NCCS(C)(=O)=O.I
InChIInChI=1S/C15H23Cl2N3O2S.HI/c1-3-18-15(20-9-10-23(2,21)22)19-8-4-5-12-6-7-13(16)11-14(12)17;/h6-7,11H,3-5,8-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyMJMAHTSQTYEPJE-UHFFFAOYSA-N
XLogP3.14
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.25
LogP ≤ 53.14
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'}

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Related Compounds

2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111720229
N-[2-[[N'-[3-(2,4-dichlorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111720291
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111720395
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111720297
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111196350
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111604112
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967078
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111902205
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111233604
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111196653
2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111882450
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111196936

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 111720294) is 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\CCCc1ccc(Cl)cc1Cl)NCCS(C)(=O)=O.I.
What is the InChIKey of 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is MJMAHTSQTYEPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2N3O2S.HI/c1-3-18-15(20-9-10-23(2,21)22)19-8-4-5-12-6-7-13(16)11-14(12)17;/h6-7,11H,3-5,8-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 508.25 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111720294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).