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

C17H28IN3O2S — CID 109469503

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2ccc(S(C)(=O)=O)cc2)CCC1.I
InChIInChI=1S/C17H27N3O2S.HI/c1-4-17(10-5-11-17)13-20-16(18-2)19-12-14-6-8-15(9-7-14)23(3,21)22;/h6-9H,4-5,10-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyNEPBHLFMUKWBNQ-UHFFFAOYSA-N
MW465.40 g/mol
LogP2.95
Rot. Bonds6

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

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 109469503) has the molecular formula C17H28IN3O2S and a molecular weight of 465.40 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID109469503
Molecular FormulaC17H28IN3O2S
Molecular Weight465.40 g/mol
Exact Mass465.09
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2ccc(S(C)(=O)=O)cc2)CCC1.I
InChIInChI=1S/C17H27N3O2S.HI/c1-4-17(10-5-11-17)13-20-16(18-2)19-12-14-6-8-15(9-7-14)23(3,21)22;/h6-9H,4-5,10-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyNEPBHLFMUKWBNQ-UHFFFAOYSA-N
XLogP2.95
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
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

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109469475
4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109469392
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468588
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 109469665
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109469661
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 109468697
1-[2-(benzylsulfamoyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469350
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 109469308
1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine
CID 109470214
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470020
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420374

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 109469503) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is CCC1(CN/C(=N\C)NCc2ccc(S(C)(=O)=O)cc2)CCC1.I.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NEPBHLFMUKWBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.HI/c1-4-17(10-5-11-17)13-20-16(18-2)19-12-14-6-8-15(9-7-14)23(3,21)22;/h6-9H,4-5,10-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 465.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109469503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).