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

C13H18IN5O — CID 110935521

IUPAC2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCc1noc(-c2ccc(CCN=C(N)N)cc2)n1.I
InChIInChI=1S/C13H17N5O.HI/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);1H
InChIKeyKXXISBCUFUDFNO-UHFFFAOYSA-N
MW387.23 g/mol
LogP1.73
Rot. Bonds5

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

2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 110935521) has the molecular formula C13H18IN5O and a molecular weight of 387.23 g/mol. Its IUPAC name is 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID110935521
Molecular FormulaC13H18IN5O
Molecular Weight387.23 g/mol
Exact Mass387.06
IUPAC Name2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCc1noc(-c2ccc(CCN=C(N)N)cc2)n1.I
InChIInChI=1S/C13H17N5O.HI/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);1H
InChIKeyKXXISBCUFUDFNO-UHFFFAOYSA-N
XLogP1.73
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 51.73
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-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine
CID 110935522
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
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227458
(2S)-2-amino-N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]propanamide;hydrochloride
CID 119317564
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
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128824
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354265
1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine
CID 111150132
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide (CID 110935521) is 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide is CCc1noc(-c2ccc(CCN=C(N)N)cc2)n1.I.
What is the InChIKey of 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is KXXISBCUFUDFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O.HI/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);1H.
What are the key properties of 2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide?
2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 387.23 g/mol, XLogP of 1.73, 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;hydroiodide is sourced from PubChem (CID 110935521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).