2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide

C20H22ClFIN5O — CID 111612616

IUPAC2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(-c2cccc(Cl)c2)no1)NCCc1ccccc1F.I
InChIInChI=1S/C20H21ClFN5O.HI/c1-2-23-20(24-11-10-14-6-3-4-9-17(14)22)25-13-18-26-19(27-28-18)15-7-5-8-16(21)12-15;/h3-9,12H,2,10-11,13H2,1H3,(H2,23,24,25);1H
InChIKeyHUMTWEDWVFXIJD-UHFFFAOYSA-N
MW529.79 g/mol
LogP4.44
Rot. Bonds7

About 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111612616) has the molecular formula C20H22ClFIN5O and a molecular weight of 529.79 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111612616
Molecular FormulaC20H22ClFIN5O
Molecular Weight529.79 g/mol
Exact Mass529.05
IUPAC Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(-c2cccc(Cl)c2)no1)NCCc1ccccc1F.I
InChIInChI=1S/C20H21ClFN5O.HI/c1-2-23-20(24-11-10-14-6-3-4-9-17(14)22)25-13-18-26-19(27-28-18)15-7-5-8-16(21)12-15;/h3-9,12H,2,10-11,13H2,1H3,(H2,23,24,25);1H
InChIKeyHUMTWEDWVFXIJD-UHFFFAOYSA-N
XLogP4.44
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.79
LogP ≤ 54.44
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

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111612831
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111612571
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111612479
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111588222
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111361857
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-propylguanidine
CID 111588295
1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111612453
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111588232
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111612799
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111588015
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111612328
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentyl-3-ethylguanidine
CID 111790966

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111612616) is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(-c2cccc(Cl)c2)no1)NCCc1ccccc1F.I.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is HUMTWEDWVFXIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O.HI/c1-2-23-20(24-11-10-14-6-3-4-9-17(14)22)25-13-18-26-19(27-28-18)15-7-5-8-16(21)12-15;/h3-9,12H,2,10-11,13H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 529.79 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111612616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).