2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide

C16H29IN4O2S — CID 111937778

IUPAC2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCNS(=O)(=O)CC.I
InChIInChI=1S/C16H28N4O2S.HI/c1-5-17-16(18-9-10-20-23(21,22)6-2)19-12-15-8-7-13(3)11-14(15)4;/h7-8,11,20H,5-6,9-10,12H2,1-4H3,(H2,17,18,19);1H
InChIKeyWCVRKSRXXBRYHF-UHFFFAOYSA-N
MW468.41 g/mol
LogP1.92
Rot. Bonds8

About 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide (PubChem CID 111937778) has the molecular formula C16H29IN4O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
PubChem CID111937778
Molecular FormulaC16H29IN4O2S
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCNS(=O)(=O)CC.I
InChIInChI=1S/C16H28N4O2S.HI/c1-5-17-16(18-9-10-20-23(21,22)6-2)19-12-15-8-7-13(3)11-14(15)4;/h7-8,11,20H,5-6,9-10,12H2,1-4H3,(H2,17,18,19);1H
InChIKeyWCVRKSRXXBRYHF-UHFFFAOYSA-N
XLogP1.92
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 51.92
H-Bond Donors ≤ 53
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-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884632
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111937906
N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111938504
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111938058
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979890
N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111938261
methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111937582
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111938458
methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
CID 111938027
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264484
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111938124

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide (CID 111937778) is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)NCCNS(=O)(=O)CC.I.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
The InChIKey is WCVRKSRXXBRYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.HI/c1-5-17-16(18-9-10-20-23(21,22)6-2)19-12-15-8-7-13(3)11-14(15)4;/h7-8,11,20H,5-6,9-10,12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide has a molecular weight of 468.41 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111937778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).