2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide

C19H32FIN4O3S — CID 111229408

IUPAC2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N1CC(C)OC(C)C1)NCCc1ccc(F)cc1.I
InChIInChI=1S/C19H31FN4O3S.HI/c1-4-21-19(22-10-9-17-5-7-18(20)8-6-17)23-11-12-28(25,26)24-13-15(2)27-16(3)14-24;/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyNGDNHTQCTDVUFH-UHFFFAOYSA-N
MW542.46 g/mol
LogP1.98
Rot. Bonds8

About 2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide

2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111229408) has the molecular formula C19H32FIN4O3S and a molecular weight of 542.46 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111229408
Molecular FormulaC19H32FIN4O3S
Molecular Weight542.46 g/mol
Exact Mass542.12
IUPAC Name2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N1CC(C)OC(C)C1)NCCc1ccc(F)cc1.I
InChIInChI=1S/C19H31FN4O3S.HI/c1-4-21-19(22-10-9-17-5-7-18(20)8-6-17)23-11-12-28(25,26)24-13-15(2)27-16(3)14-24;/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyNGDNHTQCTDVUFH-UHFFFAOYSA-N
XLogP1.98
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111229408) is 2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)N1CC(C)OC(C)C1)NCCc1ccc(F)cc1.I.
What is the InChIKey of 2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is NGDNHTQCTDVUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O3S.HI/c1-4-21-19(22-10-9-17-5-7-18(20)8-6-17)23-11-12-28(25,26)24-13-15(2)27-16(3)14-24;/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 542.46 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111229408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).