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

C17H29IN4O3S — CID 111360244

IUPAC1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NCCS(=O)(=O)N1CCOCC1.I
InChIInChI=1S/C17H28N4O3S.HI/c1-3-18-17(20-14-16-7-5-4-6-15(16)2)19-8-13-25(22,23)21-9-11-24-12-10-21;/h4-7H,3,8-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyMLSHZHKHQKONOR-UHFFFAOYSA-N
MW496.42 g/mol
LogP1.33
Rot. Bonds7

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

1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111360244) has the molecular formula C17H29IN4O3S and a molecular weight of 496.42 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID111360244
Molecular FormulaC17H29IN4O3S
Molecular Weight496.42 g/mol
Exact Mass496.10
IUPAC Name1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NCCS(=O)(=O)N1CCOCC1.I
InChIInChI=1S/C17H28N4O3S.HI/c1-3-18-17(20-14-16-7-5-4-6-15(16)2)19-8-13-25(22,23)21-9-11-24-12-10-21;/h4-7H,3,8-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyMLSHZHKHQKONOR-UHFFFAOYSA-N
XLogP1.33
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111938058
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111175737
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375760
1-(2-ethoxyethyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111897152
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833378
2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111152361
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111946151
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374004
4-(2-methylphenyl)-N-(2-morpholin-4-ylsulfonylethyl)butanamide
CID 110626702
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982710
1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111359007
1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111963543

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111360244) is 1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1C)NCCS(=O)(=O)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is MLSHZHKHQKONOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S.HI/c1-3-18-17(20-14-16-7-5-4-6-15(16)2)19-8-13-25(22,23)21-9-11-24-12-10-21;/h4-7H,3,8-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 496.42 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111360244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).