1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide

C16H28ClIN4O3S — CID 111680831

IUPAC1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C16H27ClN4O3S.HI/c1-4-25(22,23)21-11-5-10-19-16(18-3)20-12-13(2)24-15-8-6-14(17)7-9-15;/h6-9,13,21H,4-5,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyVGLXYWJRSPRPOM-UHFFFAOYSA-N
MW518.85 g/mol
LogP2.22
Rot. Bonds10

About 1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide

1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111680831) has the molecular formula C16H28ClIN4O3S and a molecular weight of 518.85 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
PubChem CID111680831
Molecular FormulaC16H28ClIN4O3S
Molecular Weight518.85 g/mol
Exact Mass518.06
IUPAC Name1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C16H27ClN4O3S.HI/c1-4-25(22,23)21-11-5-10-19-16(18-3)20-12-13(2)24-15-8-6-14(17)7-9-15;/h6-9,13,21H,4-5,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyVGLXYWJRSPRPOM-UHFFFAOYSA-N
XLogP2.22
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.85
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[2-(4-chlorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111680511
1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680497
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111680735
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685359
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111680751
1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111787982
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111680477
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686401
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111680705
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640612

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide (CID 111680831) is 1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide is CCS(=O)(=O)NCCCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is VGLXYWJRSPRPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O3S.HI/c1-4-25(22,23)21-11-5-10-19-16(18-3)20-12-13(2)24-15-8-6-14(17)7-9-15;/h6-9,13,21H,4-5,10-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide?
1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 518.85 g/mol, XLogP of 2.22, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111680831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).