1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

C19H32FIN4O3S — CID 111677829

IUPAC1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C19H31FN4O3S.HI/c1-4-21-19(22-13-15(2)27-18-7-5-17(20)6-8-18)23-14-16-9-11-24(12-10-16)28(3,25)26;/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyUBBDZAVSFQCTKA-UHFFFAOYSA-N
MW542.46 g/mol
LogP2.44
Rot. Bonds8

About 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111677829) has the molecular formula C19H32FIN4O3S and a molecular weight of 542.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111677829
Molecular FormulaC19H32FIN4O3S
Molecular Weight542.46 g/mol
Exact Mass542.12
IUPAC Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C19H31FN4O3S.HI/c1-4-21-19(22-13-15(2)27-18-7-5-17(20)6-8-18)23-14-16-9-11-24(12-10-16)28(3,25)26;/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyUBBDZAVSFQCTKA-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111677844
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111682326
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(4-fluorophenoxy)propyl]guanidine
CID 111677812
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111678497
2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395907
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111659182
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111890268
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111497295
1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111127697
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111683960
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-propylguanidine
CID 111497477
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111497651

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111677829) is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccc(F)cc1)NCC1CCN(S(C)(=O)=O)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is UBBDZAVSFQCTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O3S.HI/c1-4-21-19(22-13-15(2)27-18-7-5-17(20)6-8-18)23-14-16-9-11-24(12-10-16)28(3,25)26;/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 542.46 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111677829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).