1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

C21H30IN3O2S — CID 111899728

IUPAC1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C21H29N3O2S.HI/c1-3-22-21(24-16-20-12-7-9-18(2)15-20)23-13-8-14-27(25,26)17-19-10-5-4-6-11-19;/h4-7,9-12,15H,3,8,13-14,16-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyXRWWHYMASWXPDE-UHFFFAOYSA-N
MW515.46 g/mol
LogP3.67
Rot. Bonds9

About 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111899728) has the molecular formula C21H30IN3O2S and a molecular weight of 515.46 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111899728
Molecular FormulaC21H30IN3O2S
Molecular Weight515.46 g/mol
Exact Mass515.11
IUPAC Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C21H29N3O2S.HI/c1-3-22-21(24-16-20-12-7-9-18(2)15-20)23-13-8-14-27(25,26)17-19-10-5-4-6-11-19;/h4-7,9-12,15H,3,8,13-14,16-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyXRWWHYMASWXPDE-UHFFFAOYSA-N
XLogP3.67
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 53.67
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-benzylsulfonylpropyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250382
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111847299
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267803
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181468
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258790
1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine
CID 111174000
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216843
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955317
methyl 5-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111900506
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109408980
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111899999
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111900223

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111899728) is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCCCS(=O)(=O)Cc1ccccc1.I.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XRWWHYMASWXPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S.HI/c1-3-22-21(24-16-20-12-7-9-18(2)15-20)23-13-8-14-27(25,26)17-19-10-5-4-6-11-19;/h4-7,9-12,15H,3,8,13-14,16-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 515.46 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111899728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).