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

C15H20FN5O — CID 111395445

IUPAC1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)no1)NCCc1cccc(F)c1
InChIInChI=1S/C15H20FN5O/c1-3-17-15(19-10-14-20-11(2)21-22-14)18-8-7-12-5-4-6-13(16)9-12/h4-6,9H,3,7-8,10H2,1-2H3,(H2,17,18,19)
InChIKeyCLXQNEANBAOYGQ-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.81
Rot. Bonds6

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

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (PubChem CID 111395445) has the molecular formula C15H20FN5O and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
PubChem CID111395445
Molecular FormulaC15H20FN5O
Molecular Weight305.36 g/mol
Exact Mass305.17
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)no1)NCCc1cccc(F)c1
InChIInChI=1S/C15H20FN5O/c1-3-17-15(19-10-14-20-11(2)21-22-14)18-8-7-12-5-4-6-13(16)9-12/h4-6,9H,3,7-8,10H2,1-2H3,(H2,17,18,19)
InChIKeyCLXQNEANBAOYGQ-UHFFFAOYSA-N
XLogP1.81
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.81
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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111878077
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111134499
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111612831
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111901383
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111361857
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111395307
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111638664
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111396219
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111354602
1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136120
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192634
3-[2-[[N-ethyl-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670159

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (CID 111395445) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1nc(C)no1)NCCc1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The InChIKey is CLXQNEANBAOYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O/c1-3-17-15(19-10-14-20-11(2)21-22-14)18-8-7-12-5-4-6-13(16)9-12/h4-6,9H,3,7-8,10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine has a molecular weight of 305.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111395445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).