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

C21H30IN3O2S — CID 111287364

IUPAC3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C21H29N3O2S.HI/c1-18-10-7-8-13-20(18)16-24(3)21(22-2)23-14-9-15-27(25,26)17-19-11-5-4-6-12-19;/h4-8,10-13H,9,14-17H2,1-3H3,(H,22,23);1H
InChIKeyZVRZULXYHXUEFN-UHFFFAOYSA-N
MW515.46 g/mol
LogP3.63
Rot. Bonds8

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

3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111287364) has the molecular formula C21H30IN3O2S and a molecular weight of 515.46 g/mol. Its IUPAC name is 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111287364
Molecular FormulaC21H30IN3O2S
Molecular Weight515.46 g/mol
Exact Mass515.11
IUPAC Name3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C21H29N3O2S.HI/c1-18-10-7-8-13-20(18)16-24(3)21(22-2)23-14-9-15-27(25,26)17-19-11-5-4-6-12-19;/h4-8,10-13H,9,14-17H2,1-3H3,(H,22,23);1H
InChIKeyZVRZULXYHXUEFN-UHFFFAOYSA-N
XLogP3.63
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
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

3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286636
3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine
CID 111283291
3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300066
1-benzyl-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287441
1-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673
3-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111287028
3-(4-ethoxybutyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286892
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111286700
3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111276242
1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110950925
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111286620

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111287364) is 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCS(=O)(=O)Cc1ccccc1)N(C)Cc1ccccc1C.I.
What is the InChIKey of 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZVRZULXYHXUEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S.HI/c1-18-10-7-8-13-20(18)16-24(3)21(22-2)23-14-9-15-27(25,26)17-19-11-5-4-6-12-19;/h4-8,10-13H,9,14-17H2,1-3H3,(H,22,23);1H.
What are the key properties of 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide?
3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 515.46 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111287364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).