1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

C15H26IN3O2S — CID 111151477

IUPAC1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccc(S(C)(=O)=O)cc1)NCC.I
InChIInChI=1S/C15H25N3O2S.HI/c1-4-6-11-17-15(16-5-2)18-12-13-7-9-14(10-8-13)21(3,19)20;/h7-10H,4-6,11-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyZSQIRXDAEJKYAA-UHFFFAOYSA-N
MW439.36 g/mol
LogP2.56
Rot. Bonds7

About 1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111151477) has the molecular formula C15H26IN3O2S and a molecular weight of 439.36 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111151477
Molecular FormulaC15H26IN3O2S
Molecular Weight439.36 g/mol
Exact Mass439.08
IUPAC Name1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccc(S(C)(=O)=O)cc1)NCC.I
InChIInChI=1S/C15H25N3O2S.HI/c1-4-6-11-17-15(16-5-2)18-12-13-7-9-14(10-8-13)21(3,19)20;/h7-10H,4-6,11-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyZSQIRXDAEJKYAA-UHFFFAOYSA-N
XLogP2.56
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butyl-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111151208
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111247124
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111160762
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387033
N,N-diethyl-3-[[N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941922
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
1-butyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111151392
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine
CID 86781119
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130255
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614832
1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
CID 111131622

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111151477) is 1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is CCCCN/C(=N/Cc1ccc(S(C)(=O)=O)cc1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZSQIRXDAEJKYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.HI/c1-4-6-11-17-15(16-5-2)18-12-13-7-9-14(10-8-13)21(3,19)20;/h7-10H,4-6,11-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 439.36 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111151477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).