2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride

C18H28ClN5O — CID 118734329

IUPAC2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride
SMILESCCCCCCCCc1ccc(-c2noc(CN=C(N)N)n2)cc1.Cl
InChIInChI=1S/C18H27N5O.ClH/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)17-22-16(24-23-17)13-21-18(19)20;/h9-12H,2-8,13H2,1H3,(H4,19,20,21);1H
InChIKeyYOMYDIOQDKKMEG-UHFFFAOYSA-N
MW365.91 g/mol
LogP3.83
Rot. Bonds10

About 2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride

2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride (PubChem CID 118734329) has the molecular formula C18H28ClN5O and a molecular weight of 365.91 g/mol. Its IUPAC name is 2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride
PubChem CID118734329
Molecular FormulaC18H28ClN5O
Molecular Weight365.91 g/mol
Exact Mass365.20
IUPAC Name2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride
SMILESCCCCCCCCc1ccc(-c2noc(CN=C(N)N)n2)cc1.Cl
InChIInChI=1S/C18H27N5O.ClH/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)17-22-16(24-23-17)13-21-18(19)20;/h9-12H,2-8,13H2,1H3,(H4,19,20,21);1H
InChIKeyYOMYDIOQDKKMEG-UHFFFAOYSA-N
XLogP3.83
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride?
The IUPAC name of 2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride (CID 118734329) is 2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride?
The canonical SMILES for 2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride is CCCCCCCCc1ccc(-c2noc(CN=C(N)N)n2)cc1.Cl.
What is the InChIKey of 2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride?
The InChIKey is YOMYDIOQDKKMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.ClH/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)17-22-16(24-23-17)13-21-18(19)20;/h9-12H,2-8,13H2,1H3,(H4,19,20,21);1H.
What are the key properties of 2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride?
2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride has a molecular weight of 365.91 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydrochloride is sourced from PubChem (CID 118734329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).