2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide

C16H25Cl2IN4O2S — CID 111810063

IUPAC2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
SMILESCC(N/C(N)=N/CCS(=O)(=O)NCC1CCC1)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C16H24Cl2N4O2S.HI/c1-11(14-6-5-13(17)9-15(14)18)22-16(19)20-7-8-25(23,24)21-10-12-3-2-4-12;/h5-6,9,11-12,21H,2-4,7-8,10H2,1H3,(H3,19,20,22);1H
InChIKeyVJWVZQAHKMMTKS-UHFFFAOYSA-N
MW535.28 g/mol
LogP3.30
Rot. Bonds8

About 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide

2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111810063) has the molecular formula C16H25Cl2IN4O2S and a molecular weight of 535.28 g/mol. Its IUPAC name is 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111810063
Molecular FormulaC16H25Cl2IN4O2S
Molecular Weight535.28 g/mol
Exact Mass534.01
IUPAC Name2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
SMILESCC(N/C(N)=N/CCS(=O)(=O)NCC1CCC1)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C16H24Cl2N4O2S.HI/c1-11(14-6-5-13(17)9-15(14)18)22-16(19)20-7-8-25(23,24)21-10-12-3-2-4-12;/h5-6,9,11-12,21H,2-4,7-8,10H2,1H3,(H3,19,20,22);1H
InChIKeyVJWVZQAHKMMTKS-UHFFFAOYSA-N
XLogP3.30
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.28
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-[2-(benzylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
CID 111062441
2-[3-(cyclopropylmethoxy)propyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111035285
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018764
4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide
CID 111066175
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
CID 111811842
1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057144
1-[1-(2,4-dichlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059818
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine
CID 122098683
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111805006
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111086387

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide (CID 111810063) is 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide is CC(N/C(N)=N/CCS(=O)(=O)NCC1CCC1)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is VJWVZQAHKMMTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2N4O2S.HI/c1-11(14-6-5-13(17)9-15(14)18)22-16(19)20-7-8-25(23,24)21-10-12-3-2-4-12;/h5-6,9,11-12,21H,2-4,7-8,10H2,1H3,(H3,19,20,22);1H.
What are the key properties of 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide?
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 535.28 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111810063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).