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

C16H20FN5O — CID 75420986

IUPAC2-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccccc1F)NCCc1nc(C)no1
InChIInChI=1S/C16H20FN5O/c1-3-9-18-16(19-10-8-15-21-12(2)22-23-15)20-11-13-6-4-5-7-14(13)17/h3-7H,1,8-11H2,2H3,(H2,18,19,20)
InChIKeyQZASUYQMWSPASP-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.98
Rot. Bonds7

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

2-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-prop-2-enylguanidine (PubChem CID 75420986) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-prop-2-enylguanidine
PubChem CID75420986
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC Name2-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccccc1F)NCCc1nc(C)no1
InChIInChI=1S/C16H20FN5O/c1-3-9-18-16(19-10-8-15-21-12(2)22-23-15)20-11-13-6-4-5-7-14(13)17/h3-7H,1,8-11H2,2H3,(H2,18,19,20)
InChIKeyQZASUYQMWSPASP-UHFFFAOYSA-N
XLogP1.98
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.98
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111361857
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111265712
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111215506
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847989
1-ethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360508
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111878077
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110969252
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111134499
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111339518
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111265153
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111901383
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111395445

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-prop-2-enylguanidine (CID 75420986) is 2-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1ccccc1F)NCCc1nc(C)no1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-prop-2-enylguanidine?
The InChIKey is QZASUYQMWSPASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O/c1-3-9-18-16(19-10-8-15-21-12(2)22-23-15)20-11-13-6-4-5-7-14(13)17/h3-7H,1,8-11H2,2H3,(H2,18,19,20).
What are the key properties of 2-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-prop-2-enylguanidine?
2-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-prop-2-enylguanidine has a molecular weight of 317.37 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 75420986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).