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

C13H17N5O — CID 110935522

IUPAC2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine
SMILESCCc1noc(-c2ccc(CCN=C(N)N)cc2)n1
InChIInChI=1S/C13H17N5O/c1-2-11-17-12(19-18-11)10-5-3-9(4-6-10)7-8-16-13(14)15/h3-6H,2,7-8H2,1H3,(H4,14,15,16)
InChIKeyUBSCPPQXHZPRNK-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.11
Rot. Bonds5

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

2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine (PubChem CID 110935522) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine
PubChem CID110935522
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine
SMILESCCc1noc(-c2ccc(CCN=C(N)N)cc2)n1
InChIInChI=1S/C13H17N5O/c1-2-11-17-12(19-18-11)10-5-3-9(4-6-10)7-8-16-13(14)15/h3-6H,2,7-8H2,1H3,(H4,14,15,16)
InChIKeyUBSCPPQXHZPRNK-UHFFFAOYSA-N
XLogP1.11
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.11
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-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide
CID 110935521
2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1-phenylguanidine;hydroiodide
CID 110935533
tert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111100338
(2S)-2-amino-N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]propanamide;hydrochloride
CID 119317564
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227458
1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine
CID 111150132
tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883996
2-amino-N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-phenylacetamide;hydrochloride
CID 119317584
2-amino-N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-methylpentanamide;hydrochloride
CID 119773273
3-amino-N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]propanamide;hydrochloride
CID 119317568
3-ethyl-5-phenyl-1,2,4-oxadiazole
CID 20678688
(2S)-2-amino-N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-phenylpropanamide
CID 119317575

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine?
The IUPAC name of 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine (CID 110935522) is 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine?
The canonical SMILES for 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine is CCc1noc(-c2ccc(CCN=C(N)N)cc2)n1.
What is the InChIKey of 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine?
The InChIKey is UBSCPPQXHZPRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-2-11-17-12(19-18-11)10-5-3-9(4-6-10)7-8-16-13(14)15/h3-6H,2,7-8H2,1H3,(H4,14,15,16).
What are the key properties of 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine?
2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine has a molecular weight of 259.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine is sourced from PubChem (CID 110935522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).