1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C20H29IN4O2S — CID 111286700

IUPAC1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C20H28N4O2S.HI/c1-16-9-11-19(12-10-16)27(25,26)23-14-13-22-20(21-3)24(4)15-18-8-6-5-7-17(18)2;/h5-12,23H,13-15H2,1-4H3,(H,21,22);1H
InChIKeyYJQATBAENGNBTN-UHFFFAOYSA-N
MW516.45 g/mol
LogP2.91
Rot. Bonds7

About 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111286700) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
PubChem CID111286700
Molecular FormulaC20H29IN4O2S
Molecular Weight516.45 g/mol
Exact Mass516.11
IUPAC Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C20H28N4O2S.HI/c1-16-9-11-19(12-10-16)27(25,26)23-14-13-22-20(21-3)24(4)15-18-8-6-5-7-17(18)2;/h5-12,23H,13-15H2,1-4H3,(H,21,22);1H
InChIKeyYJQATBAENGNBTN-UHFFFAOYSA-N
XLogP2.91
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 52.91
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

3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287441
3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine
CID 111276247
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286636
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111285212
1-butyl-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111158410
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111274756
3-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111287028
3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287364
N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111286538
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111287005
3-(2-ethoxyethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286859
3-(4-ethoxybutyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286892

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111286700) is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is C/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)N(C)Cc1ccccc1C.I.
What is the InChIKey of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The InChIKey is YJQATBAENGNBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-16-9-11-19(12-10-16)27(25,26)23-14-13-22-20(21-3)24(4)15-18-8-6-5-7-17(18)2;/h5-12,23H,13-15H2,1-4H3,(H,21,22);1H.
What are the key properties of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111286700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).