1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C16H37IN4O3S — CID 111768532

IUPAC1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCS(=O)(=O)N(CC)CC.I
InChIInChI=1S/C16H36N4O3S.HI/c1-6-17-16(18-10-9-12-23-14-15(4)5)19-11-13-24(21,22)20(7-2)8-3;/h15H,6-14H2,1-5H3,(H2,17,18,19);1H
InChIKeyQXBWIWFFUKXDGU-UHFFFAOYSA-N
MW492.47 g/mol
LogP1.89
Rot. Bonds13

About 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111768532) has the molecular formula C16H37IN4O3S and a molecular weight of 492.47 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111768532
Molecular FormulaC16H37IN4O3S
Molecular Weight492.47 g/mol
Exact Mass492.16
IUPAC Name1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCS(=O)(=O)N(CC)CC.I
InChIInChI=1S/C16H36N4O3S.HI/c1-6-17-16(18-10-9-12-23-14-15(4)5)19-11-13-24(21,22)20(7-2)8-3;/h15H,6-14H2,1-5H3,(H2,17,18,19);1H
InChIKeyQXBWIWFFUKXDGU-UHFFFAOYSA-N
XLogP1.89
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 51.89
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-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400940
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400632
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-propylguanidine
CID 111763409
1-[2-(diethylsulfamoyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111764143
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111402186
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111519162
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400905
2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide
CID 111573470
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111392977

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111768532) is 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC(C)C)NCCS(=O)(=O)N(CC)CC.I.
What is the InChIKey of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is QXBWIWFFUKXDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O3S.HI/c1-6-17-16(18-10-9-12-23-14-15(4)5)19-11-13-24(21,22)20(7-2)8-3;/h15H,6-14H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 492.47 g/mol, XLogP of 1.89, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111768532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).