1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide

C15H26ClIN4O3S — CID 111308579

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C15H25ClN4O3S.HI/c1-17-15(18-9-4-10-19-24(3,21)22)20(2)11-12-23-14-7-5-13(16)6-8-14;/h5-8,19H,4,9-12H2,1-3H3,(H,17,18);1H
InChIKeyNULNGEZZSXUNOZ-UHFFFAOYSA-N
MW504.82 g/mol
LogP1.78
Rot. Bonds9

About 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide

1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111308579) has the molecular formula C15H26ClIN4O3S and a molecular weight of 504.82 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111308579
Molecular FormulaC15H26ClIN4O3S
Molecular Weight504.82 g/mol
Exact Mass504.05
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C15H25ClN4O3S.HI/c1-17-15(18-9-4-10-19-24(3,21)22)20(2)11-12-23-14-7-5-13(16)6-8-14;/h5-8,19H,4,9-12H2,1-3H3,(H,17,18);1H
InChIKeyNULNGEZZSXUNOZ-UHFFFAOYSA-N
XLogP1.78
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.82
LogP ≤ 51.78
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-[2-(4-chlorophenoxy)ethyl]-3-[3-(ethylsulfonylamino)propyl]-1,2-dimethylguanidine
CID 111308468
1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine
CID 111308188
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine
CID 111308154
1-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111308272
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308617
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308087
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide
CID 111308273
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111308109
1-[2-(2-fluorophenoxy)ethyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine
CID 111419341
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
CID 111500863
1-[2-(4-chlorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111680511
4-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111308175

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide (CID 111308579) is 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCCNS(C)(=O)=O)N(C)CCOc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is NULNGEZZSXUNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O3S.HI/c1-17-15(18-9-4-10-19-24(3,21)22)20(2)11-12-23-14-7-5-13(16)6-8-14;/h5-8,19H,4,9-12H2,1-3H3,(H,17,18);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide?
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 504.82 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111308579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).