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

C16H29IN4O3S — CID 111222312

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCNS(=O)(=O)c1ccc(C)cc1.I
InChIInChI=1S/C16H28N4O3S.HI/c1-4-23-13-5-10-18-16(17-3)19-11-12-20-24(21,22)15-8-6-14(2)7-9-15;/h6-9,20H,4-5,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyDOJQZHHTKMXVAF-UHFFFAOYSA-N
MW484.40 g/mol
LogP1.48
Rot. Bonds10

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

1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111222312) has the molecular formula C16H29IN4O3S and a molecular weight of 484.40 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
PubChem CID111222312
Molecular FormulaC16H29IN4O3S
Molecular Weight484.40 g/mol
Exact Mass484.10
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCNS(=O)(=O)c1ccc(C)cc1.I
InChIInChI=1S/C16H28N4O3S.HI/c1-4-23-13-5-10-18-16(17-3)19-11-12-20-24(21,22)15-8-6-14(2)7-9-15;/h6-9,20H,4-5,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyDOJQZHHTKMXVAF-UHFFFAOYSA-N
XLogP1.48
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 51.48
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-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111894742
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-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381
1-(2-ethylbutyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111890689
1-(3-ethoxypropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111222569
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine
CID 110980050
ethyl 4-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327625
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111609225
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276879
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 109469308
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400454

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111222312) is 1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCOCCCN/C(=N\C)NCCNS(=O)(=O)c1ccc(C)cc1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The InChIKey is DOJQZHHTKMXVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S.HI/c1-4-23-13-5-10-18-16(17-3)19-11-12-20-24(21,22)15-8-6-14(2)7-9-15;/h6-9,20H,4-5,10-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 484.40 g/mol, XLogP of 1.48, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111222312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).