1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

C16H28IN3O3S — CID 111513279

IUPAC1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C16H27N3O3S.HI/c1-4-17-16(18-9-10-22-11-12-23(3,20)21)19-13-15-7-5-14(2)6-8-15;/h5-8H,4,9-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyCBTDEKJHKPRLPX-UHFFFAOYSA-N
MW469.39 g/mol
LogP1.73
Rot. Bonds9

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

1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111513279) has the molecular formula C16H28IN3O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111513279
Molecular FormulaC16H28IN3O3S
Molecular Weight469.39 g/mol
Exact Mass469.09
IUPAC Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C16H27N3O3S.HI/c1-4-17-16(18-9-10-22-11-12-23(3,20)21)19-13-15-7-5-14(2)6-8-15;/h5-8H,4,9-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyCBTDEKJHKPRLPX-UHFFFAOYSA-N
XLogP1.73
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide
CID 111465101
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111511612
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111512679
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111635005
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111764044
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983178
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111671372
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243949
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111276481
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111671354
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide
CID 111518762

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111513279) is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1)NCCOCCS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is CBTDEKJHKPRLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S.HI/c1-4-17-16(18-9-10-22-11-12-23(3,20)21)19-13-15-7-5-14(2)6-8-15;/h5-8H,4,9-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 469.39 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111513279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).