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

C20H21ClFN5O — CID 111612831

IUPAC2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1nc(-c2cccc(Cl)c2)no1)NCCc1cccc(F)c1
InChIInChI=1S/C20H21ClFN5O/c1-2-23-20(24-10-9-14-5-3-8-17(22)11-14)25-13-18-26-19(27-28-18)15-6-4-7-16(21)12-15/h3-8,11-12H,2,9-10,13H2,1H3,(H2,23,24,25)
InChIKeyPLSFDKQFECMYPX-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.83
Rot. Bonds7

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

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine (PubChem CID 111612831) has the molecular formula C20H21ClFN5O and a molecular weight of 401.87 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
PubChem CID111612831
Molecular FormulaC20H21ClFN5O
Molecular Weight401.87 g/mol
Exact Mass401.14
IUPAC Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1nc(-c2cccc(Cl)c2)no1)NCCc1cccc(F)c1
InChIInChI=1S/C20H21ClFN5O/c1-2-23-20(24-10-9-14-5-3-8-17(22)11-14)25-13-18-26-19(27-28-18)15-6-4-7-16(21)12-15/h3-8,11-12H,2,9-10,13H2,1H3,(H2,23,24,25)
InChIKeyPLSFDKQFECMYPX-UHFFFAOYSA-N
XLogP3.83
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.83
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'}

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Related Compounds

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111612616
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111395445
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]-3-ethyl-2-propylguanidine
CID 111588295
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111588232
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111612479
1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111612453
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
CID 111588095
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111588222
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111612637
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111588015
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111878077

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
The IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine (CID 111612831) is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine is CCN/C(=N\Cc1nc(-c2cccc(Cl)c2)no1)NCCc1cccc(F)c1.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
The InChIKey is PLSFDKQFECMYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O/c1-2-23-20(24-10-9-14-5-3-8-17(22)11-14)25-13-18-26-19(27-28-18)15-6-4-7-16(21)12-15/h3-8,11-12H,2,9-10,13H2,1H3,(H2,23,24,25).
What are the key properties of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine has a molecular weight of 401.87 g/mol, XLogP of 3.83, 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-(3-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111612831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).