1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

C15H24Cl2IN3O3S — CID 111515123

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C15H23Cl2N3O3S.HI/c1-11(13-5-4-12(16)10-14(13)17)20-15(18-2)19-6-7-23-8-9-24(3,21)22;/h4-5,10-11H,6-9H2,1-3H3,(H2,18,19,20);1H
InChIKeyILZVBXLQWQUPHD-UHFFFAOYSA-N
MW524.25 g/mol
LogP2.90
Rot. Bonds8

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

1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111515123) has the molecular formula C15H24Cl2IN3O3S and a molecular weight of 524.25 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111515123
Molecular FormulaC15H24Cl2IN3O3S
Molecular Weight524.25 g/mol
Exact Mass523.00
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C15H23Cl2N3O3S.HI/c1-11(13-5-4-12(16)10-14(13)17)20-15(18-2)19-6-7-23-8-9-24(3,21)22;/h4-5,10-11H,6-9H2,1-3H3,(H2,18,19,20);1H
InChIKeyILZVBXLQWQUPHD-UHFFFAOYSA-N
XLogP2.90
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.25
LogP ≤ 52.90
H-Bond Donors ≤ 52
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-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515124
1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515397
1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515440
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111310357
methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111310340
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111516260
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine
CID 111516261
1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515662
3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111310407
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111516941
3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111310408
1-butan-2-yl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111492005

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111515123) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOCCS(C)(=O)=O)NC(C)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is ILZVBXLQWQUPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2N3O3S.HI/c1-11(13-5-4-12(16)10-14(13)17)20-15(18-2)19-6-7-23-8-9-24(3,21)22;/h4-5,10-11H,6-9H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 524.25 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111515123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).