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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Related Compounds

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876734
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111847278
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129885
2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111171018
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898139
2-(cyclopropylmethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethylguanidine
CID 111868470
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229398
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111230766
1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 110924914
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111888445
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673883
1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 111135724

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).