1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide

C18H27FIN5O — CID 111621135

IUPAC1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCc1noc(C(C)(C)C)n1.I
InChIInChI=1S/C18H26FN5O.HI/c1-6-20-17(21-10-13-7-8-14(19)12(2)9-13)22-11-15-23-16(25-24-15)18(3,4)5;/h7-9H,6,10-11H2,1-5H3,(H2,20,21,22);1H
InChIKeyWJOPEDHFXSLHOQ-UHFFFAOYSA-N
MW475.35 g/mol
LogP3.69
Rot. Bonds5

About 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111621135) has the molecular formula C18H27FIN5O and a molecular weight of 475.35 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111621135
Molecular FormulaC18H27FIN5O
Molecular Weight475.35 g/mol
Exact Mass475.12
IUPAC Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCc1noc(C(C)(C)C)n1.I
InChIInChI=1S/C18H26FN5O.HI/c1-6-20-17(21-10-13-7-8-14(19)12(2)9-13)22-11-15-23-16(25-24-15)18(3,4)5;/h7-9H,6,10-11H2,1-5H3,(H2,20,21,22);1H
InChIKeyWJOPEDHFXSLHOQ-UHFFFAOYSA-N
XLogP3.69
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 53.69
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

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111621134
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111621119
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938785
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952882
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111621385
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111853969
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664292
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-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111601854
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111853989
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111999846

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide (CID 111621135) is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(C)c1)NCc1noc(C(C)(C)C)n1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WJOPEDHFXSLHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O.HI/c1-6-20-17(21-10-13-7-8-14(19)12(2)9-13)22-11-15-23-16(25-24-15)18(3,4)5;/h7-9H,6,10-11H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 475.35 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111621135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).