2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide

C15H27IN4O2S — CID 111066358

IUPAC2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCC/N=C(\N)NCCc1ccccc1.I
InChIInChI=1S/C15H26N4O2S.HI/c1-3-22(20,21)19(2)13-7-11-17-15(16)18-12-10-14-8-5-4-6-9-14;/h4-6,8-9H,3,7,10-13H2,1-2H3,(H3,16,17,18);1H
InChIKeyDIYYXLVGBUVRMN-UHFFFAOYSA-N
MW454.38 g/mol
LogP1.42
Rot. Bonds9

About 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide

2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111066358) has the molecular formula C15H27IN4O2S and a molecular weight of 454.38 g/mol. Its IUPAC name is 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111066358
Molecular FormulaC15H27IN4O2S
Molecular Weight454.38 g/mol
Exact Mass454.09
IUPAC Name2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCC/N=C(\N)NCCc1ccccc1.I
InChIInChI=1S/C15H26N4O2S.HI/c1-3-22(20,21)19(2)13-7-11-17-15(16)18-12-10-14-8-5-4-6-9-14;/h4-6,8-9H,3,7,10-13H2,1-2H3,(H3,16,17,18);1H
InChIKeyDIYYXLVGBUVRMN-UHFFFAOYSA-N
XLogP1.42
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 51.42
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

2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111066396
2-[3-(diethylamino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111025347
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-[2-[benzyl(methyl)amino]ethyl]-1-(2-phenylethyl)guanidine
CID 111078707
2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111077592
2-[2-(ethylsulfonylamino)ethyl]-1-(2-phenylethyl)guanidine
CID 111062557
1,2-bis(2-phenylethyl)guanidine
CID 111022877
1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine;hydroiodide
CID 111062362
2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066380
1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine
CID 111062363

Frequently Asked Questions

What is the IUPAC name of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111066358) is 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide is CCS(=O)(=O)N(C)CCC/N=C(\N)NCCc1ccccc1.I.
What is the InChIKey of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is DIYYXLVGBUVRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S.HI/c1-3-22(20,21)19(2)13-7-11-17-15(16)18-12-10-14-8-5-4-6-9-14;/h4-6,8-9H,3,7,10-13H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 454.38 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111066358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).