1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide

C18H30FIN4O3S — CID 111990028

IUPAC1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1F)NC1CCN(S(=O)(=O)CC)CC1.I
InChIInChI=1S/C18H29FN4O3S.HI/c1-3-20-18(21-13-17(24)15-7-5-6-8-16(15)19)22-14-9-11-23(12-10-14)27(25,26)4-2;/h5-8,14,17,24H,3-4,9-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyHRSGTFAYURSMGM-UHFFFAOYSA-N
MW528.43 g/mol
LogP1.85
Rot. Bonds7

About 1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide

1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111990028) has the molecular formula C18H30FIN4O3S and a molecular weight of 528.43 g/mol. Its IUPAC name is 1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
PubChem CID111990028
Molecular FormulaC18H30FIN4O3S
Molecular Weight528.43 g/mol
Exact Mass528.11
IUPAC Name1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1F)NC1CCN(S(=O)(=O)CC)CC1.I
InChIInChI=1S/C18H29FN4O3S.HI/c1-3-20-18(21-13-17(24)15-7-5-6-8-16(15)19)22-14-9-11-23(12-10-14)27(25,26)4-2;/h5-8,14,17,24H,3-4,9-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyHRSGTFAYURSMGM-UHFFFAOYSA-N
XLogP1.85
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 51.85
H-Bond Donors ≤ 53
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-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine
CID 111990315
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111990604
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989824
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111993818
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
CID 111995140
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111995303
1-ethyl-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111994151
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378895
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415712
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111994176
2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine
CID 111977952

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111990028) is 1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccccc1F)NC1CCN(S(=O)(=O)CC)CC1.I.
What is the InChIKey of 1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The InChIKey is HRSGTFAYURSMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O3S.HI/c1-3-20-18(21-13-17(24)15-7-5-6-8-16(15)19)22-14-9-11-23(12-10-14)27(25,26)4-2;/h5-8,14,17,24H,3-4,9-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 528.43 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111990028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).