1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide

C15H26IN3O2S — CID 111343040

IUPAC1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)NCC(C)c1ccccc1.I
InChIInChI=1S/C15H25N3O2S.HI/c1-4-21(19,20)11-10-17-15(16-3)18-12-13(2)14-8-6-5-7-9-14;/h5-9,13H,4,10-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyLOCZPFARTOFTBO-UHFFFAOYSA-N
MW439.36 g/mol
LogP2.01
Rot. Bonds7

About 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide

1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111343040) has the molecular formula C15H26IN3O2S and a molecular weight of 439.36 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111343040
Molecular FormulaC15H26IN3O2S
Molecular Weight439.36 g/mol
Exact Mass439.08
IUPAC Name1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)NCC(C)c1ccccc1.I
InChIInChI=1S/C15H25N3O2S.HI/c1-4-21(19,20)11-10-17-15(16-3)18-12-13(2)14-8-6-5-7-9-14;/h5-9,13H,4,10-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyLOCZPFARTOFTBO-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111987034
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111343423
2-methyl-1-pent-3-enyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111587778
2-methyl-1-(3-methylsulfanylpropyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111785314
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111239504
1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659247
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
CID 111342173
1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide
CID 111010990

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (CID 111343040) is 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is CCS(=O)(=O)CCN/C(=N\C)NCC(C)c1ccccc1.I.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is LOCZPFARTOFTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.HI/c1-4-21(19,20)11-10-17-15(16-3)18-12-13(2)14-8-6-5-7-9-14;/h5-9,13H,4,10-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 439.36 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111343040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).