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

C17H24FN5O — CID 111554585

IUPAC1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCc1nc(C(C)C)no1
InChIInChI=1S/C17H24FN5O/c1-4-19-17(21-11-13-5-7-14(18)8-6-13)20-10-9-15-22-16(12(2)3)23-24-15/h5-8,12H,4,9-11H2,1-3H3,(H2,19,20,21)
InChIKeyWCNTVVKSVDZDEC-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.63
Rot. Bonds7

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

1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111554585) has the molecular formula C17H24FN5O and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111554585
Molecular FormulaC17H24FN5O
Molecular Weight333.41 g/mol
Exact Mass333.20
IUPAC Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCc1nc(C(C)C)no1
InChIInChI=1S/C17H24FN5O/c1-4-19-17(21-11-13-5-7-14(18)8-6-13)20-10-9-15-22-16(12(2)3)23-24-15/h5-8,12H,4,9-11H2,1-3H3,(H2,19,20,21)
InChIKeyWCNTVVKSVDZDEC-UHFFFAOYSA-N
XLogP2.63
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.63
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

1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111232152
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554717
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554491
1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111981507
1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111554583
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554283
1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554209
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554509
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554649
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554226
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554420
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554595

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111554585) is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1)NCCc1nc(C(C)C)no1.
What is the InChIKey of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is WCNTVVKSVDZDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O/c1-4-19-17(21-11-13-5-7-14(18)8-6-13)20-10-9-15-22-16(12(2)3)23-24-15/h5-8,12H,4,9-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 333.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111554585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).