1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide

C15H27IN4O2S — CID 110954041

IUPAC1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1ccccc1.I
InChIInChI=1S/C15H26N4O2S.HI/c1-4-22(20,21)19(3)12-8-11-17-15(16-2)18-13-14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyBLBVJXOKMZJPDI-UHFFFAOYSA-N
MW454.38 g/mol
LogP1.64
Rot. Bonds8

About 1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide

1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 110954041) has the molecular formula C15H27IN4O2S and a molecular weight of 454.38 g/mol. Its IUPAC name is 1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
PubChem CID110954041
Molecular FormulaC15H27IN4O2S
Molecular Weight454.38 g/mol
Exact Mass454.09
IUPAC Name1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1ccccc1.I
InChIInChI=1S/C15H26N4O2S.HI/c1-4-22(20,21)19(3)12-8-11-17-15(16-2)18-13-14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyBLBVJXOKMZJPDI-UHFFFAOYSA-N
XLogP1.64
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 51.64
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-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182997
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267426
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249617
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360407
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871031
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602801
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690240
1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 110954845
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340351
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2,3-dimethylguanidine
CID 75462498
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179934
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-prop-2-enylguanidine
CID 110982045

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide (CID 110954041) is 1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide is CCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The InChIKey is BLBVJXOKMZJPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S.HI/c1-4-22(20,21)19(3)12-8-11-17-15(16-2)18-13-14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 454.38 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110954041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).