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

C15H27IN4O3S — CID 111894742

IUPAC1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCCNS(=O)(=O)c1ccc(C)cc1.I
InChIInChI=1S/C15H26N4O3S.HI/c1-4-22-12-11-18-15(16-3)17-9-10-19-23(20,21)14-7-5-13(2)6-8-14;/h5-8,19H,4,9-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyORUUNSUEFGDHDC-UHFFFAOYSA-N
MW470.38 g/mol
LogP1.09
Rot. Bonds9

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

1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111894742) has the molecular formula C15H27IN4O3S and a molecular weight of 470.38 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
PubChem CID111894742
Molecular FormulaC15H27IN4O3S
Molecular Weight470.38 g/mol
Exact Mass470.08
IUPAC Name1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCCNS(=O)(=O)c1ccc(C)cc1.I
InChIInChI=1S/C15H26N4O3S.HI/c1-4-22-12-11-18-15(16-3)17-9-10-19-23(20,21)14-7-5-13(2)6-8-14;/h5-8,19H,4,9-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyORUUNSUEFGDHDC-UHFFFAOYSA-N
XLogP1.09
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 51.09
H-Bond Donors ≤ 53
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

1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111222312
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111243734
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111004803
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894153
1-(2-ethylbutyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111890689
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111609225
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine
CID 110980050
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 109469308
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111169478
N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide
CID 111384325
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111588418
ethyl 4-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327625

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111894742) is 1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCOCCN/C(=N\C)NCCNS(=O)(=O)c1ccc(C)cc1.I.
What is the InChIKey of 1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The InChIKey is ORUUNSUEFGDHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S.HI/c1-4-22-12-11-18-15(16-3)17-9-10-19-23(20,21)14-7-5-13(2)6-8-14;/h5-8,19H,4,9-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 470.38 g/mol, XLogP of 1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111894742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).