2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine

C17H24FN5O — CID 110032010

IUPAC2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine
SMILESCC(C)CCN/C(N)=N/CCCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H24FN5O/c1-12(2)9-11-21-17(19)20-10-3-4-15-22-16(23-24-15)13-5-7-14(18)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H3,19,20,21)
InChIKeyRBKWITUTDGTUAQ-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.76
Rot. Bonds8

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

2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine (PubChem CID 110032010) has the molecular formula C17H24FN5O and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine
PubChem CID110032010
Molecular FormulaC17H24FN5O
Molecular Weight333.41 g/mol
Exact Mass333.20
IUPAC Name2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine
SMILESCC(C)CCN/C(N)=N/CCCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H24FN5O/c1-12(2)9-11-21-17(19)20-10-3-4-15-22-16(23-24-15)13-5-7-14(18)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H3,19,20,21)
InChIKeyRBKWITUTDGTUAQ-UHFFFAOYSA-N
XLogP2.76
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.76
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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Related Compounds

1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide
CID 110032017
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111809531
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine
CID 111809518
1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
CID 111036153
2-[3-(3-fluorophenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111807126
1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111036173
2-[3-(4-hydroxyphenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111816076
2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
CID 111588350
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)butanamide
CID 78874390
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-pentylbutanamide
CID 38885235
N-(2-amino-2-methylpropyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 119628613
2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111809441

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine?
The IUPAC name of 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine (CID 110032010) is 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine is CC(C)CCN/C(N)=N/CCCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine?
The InChIKey is RBKWITUTDGTUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O/c1-12(2)9-11-21-17(19)20-10-3-4-15-22-16(23-24-15)13-5-7-14(18)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine?
2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine has a molecular weight of 333.41 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine is sourced from PubChem (CID 110032010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).