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

C15H20FN5O — CID 111878077

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCc1nc(C)no1
InChIInChI=1S/C15H20FN5O/c1-3-17-15(18-8-7-14-20-11(2)21-22-14)19-10-12-5-4-6-13(16)9-12/h4-6,9H,3,7-8,10H2,1-2H3,(H2,17,18,19)
InChIKeyNHBWTJCTMYLXFX-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.81
Rot. Bonds6

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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111878077) has the molecular formula C15H20FN5O and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111878077
Molecular FormulaC15H20FN5O
Molecular Weight305.36 g/mol
Exact Mass305.17
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCc1nc(C)no1
InChIInChI=1S/C15H20FN5O/c1-3-17-15(18-8-7-14-20-11(2)21-22-14)19-10-12-5-4-6-13(16)9-12/h4-6,9H,3,7-8,10H2,1-2H3,(H2,17,18,19)
InChIKeyNHBWTJCTMYLXFX-UHFFFAOYSA-N
XLogP1.81
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.81
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-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111395445
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111901383
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111134499
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111249218
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111361857
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenylpropyl)guanidine
CID 111198496
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110969252
1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136120
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394225
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111395307
2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111569209
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111612831

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111878077) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCCc1nc(C)no1.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is NHBWTJCTMYLXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O/c1-3-17-15(18-8-7-14-20-11(2)21-22-14)19-10-12-5-4-6-13(16)9-12/h4-6,9H,3,7-8,10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 305.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111878077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).