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

C14H19FIN5O — CID 111601854

IUPAC1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCc1noc(C)n1.I
InChIInChI=1S/C14H18FN5O.HI/c1-3-16-14(18-9-13-19-10(2)21-20-13)17-8-11-6-4-5-7-12(11)15;/h4-7H,3,8-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyZYSPWOARTDTKGX-UHFFFAOYSA-N
MW419.24 g/mol
LogP2.39
Rot. Bonds5

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

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111601854) has the molecular formula C14H19FIN5O and a molecular weight of 419.24 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111601854
Molecular FormulaC14H19FIN5O
Molecular Weight419.24 g/mol
Exact Mass419.06
IUPAC Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCc1noc(C)n1.I
InChIInChI=1S/C14H18FN5O.HI/c1-3-16-14(18-9-13-19-10(2)21-20-13)17-8-11-6-4-5-7-12(11)15;/h4-7H,3,8-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyZYSPWOARTDTKGX-UHFFFAOYSA-N
XLogP2.39
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 52.39
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

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111601952
1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465113
1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111602244
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590163
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111513742
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 111788339
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111592350
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111361857
4-[[[ethylamino-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111602054
1-ethyl-3-[(2-fluorophenyl)methyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111266314
1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111602056

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (CID 111601854) is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCc1noc(C)n1.I.
What is the InChIKey of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZYSPWOARTDTKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O.HI/c1-3-16-14(18-9-13-19-10(2)21-20-13)17-8-11-6-4-5-7-12(11)15;/h4-7H,3,8-9H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 419.24 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111601854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).