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

C18H30FIN4O3S — CID 111876734

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCS(=O)(=O)N1CC(C)OC(C)C1.I
InChIInChI=1S/C18H29FN4O3S.HI/c1-4-20-18(22-11-16-6-5-7-17(19)10-16)21-8-9-27(24,25)23-12-14(2)26-15(3)13-23;/h5-7,10,14-15H,4,8-9,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyNUTSOQBXRVRXPH-UHFFFAOYSA-N
MW528.43 g/mol
LogP1.94
Rot. Bonds7

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

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111876734) has the molecular formula C18H30FIN4O3S and a molecular weight of 528.43 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111876734
Molecular FormulaC18H30FIN4O3S
Molecular Weight528.43 g/mol
Exact Mass528.11
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCS(=O)(=O)N1CC(C)OC(C)C1.I
InChIInChI=1S/C18H29FN4O3S.HI/c1-4-20-18(22-11-16-6-5-7-17(19)10-16)21-8-9-27(24,25)23-12-14(2)26-15(3)13-23;/h5-7,10,14-15H,4,8-9,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyNUTSOQBXRVRXPH-UHFFFAOYSA-N
XLogP1.94
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 51.94
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-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111847278
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898139
2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229408
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876744
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395195
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876745
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129885
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395386
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638625
2-(cyclopropylmethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethylguanidine
CID 111868470
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673883
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea
CID 55834035

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide (CID 111876734) is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NCCS(=O)(=O)N1CC(C)OC(C)C1.I.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is NUTSOQBXRVRXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O3S.HI/c1-4-20-18(22-11-16-6-5-7-17(19)10-16)21-8-9-27(24,25)23-12-14(2)26-15(3)13-23;/h5-7,10,14-15H,4,8-9,11-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide?
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 528.43 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111876734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).