1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

C16H29IN4O3S — CID 111686401

IUPAC1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C16H28N4O3S.HI/c1-5-24(21,22)20-11-10-18-16(17-4)19-12-14(3)23-15-9-7-6-8-13(15)2;/h6-9,14,20H,5,10-12H2,1-4H3,(H2,17,18,19);1H
InChIKeySJLYZAWCYRNDME-UHFFFAOYSA-N
MW484.40 g/mol
LogP1.48
Rot. Bonds9

About 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111686401) has the molecular formula C16H29IN4O3S and a molecular weight of 484.40 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111686401
Molecular FormulaC16H29IN4O3S
Molecular Weight484.40 g/mol
Exact Mass484.10
IUPAC Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C16H28N4O3S.HI/c1-5-24(21,22)20-11-10-18-16(17-4)19-12-14(3)23-15-9-7-6-8-13(15)2;/h6-9,14,20H,5,10-12H2,1-4H3,(H2,17,18,19);1H
InChIKeySJLYZAWCYRNDME-UHFFFAOYSA-N
XLogP1.48
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 51.48
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-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686199
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685359
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111491769
tert-butyl N-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111687133
propan-2-yl 3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111686371
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111686257
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111503360
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111503165
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111686460
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686245
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111503100

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (CID 111686401) is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is CCS(=O)(=O)NCCN/C(=N\C)NCC(C)Oc1ccccc1C.I.
What is the InChIKey of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is SJLYZAWCYRNDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S.HI/c1-5-24(21,22)20-11-10-18-16(17-4)19-12-14(3)23-15-9-7-6-8-13(15)2;/h6-9,14,20H,5,10-12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 484.40 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).