1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine

C18H20FN5O2 — CID 110029258

IUPAC1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(/NCCCc1nc(-c2ccc(F)cc2)no1)NCc1ccco1
InChIInChI=1S/C18H20FN5O2/c1-20-18(22-12-15-4-3-11-25-15)21-10-2-5-16-23-17(24-26-16)13-6-8-14(19)9-7-13/h3-4,6-9,11H,2,5,10,12H2,1H3,(H2,20,21,22)
InChIKeyIOZNYVQBLNTQCA-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.77
Rot. Bonds7

About 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine

1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine (PubChem CID 110029258) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine
PubChem CID110029258
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(/NCCCc1nc(-c2ccc(F)cc2)no1)NCc1ccco1
InChIInChI=1S/C18H20FN5O2/c1-20-18(22-12-15-4-3-11-25-15)21-10-2-5-16-23-17(24-26-16)13-6-8-14(19)9-7-13/h3-4,6-9,11H,2,5,10,12H2,1H3,(H2,20,21,22)
InChIKeyIOZNYVQBLNTQCA-UHFFFAOYSA-N
XLogP2.77
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111111951
(2R)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 92886975
1-(furan-2-ylmethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 110935023
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111230955
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111230954
1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine
CID 110952976
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide
CID 46385483
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111555023
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111612169
1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide
CID 110032017
N-[2-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]furan-2-carboxamide
CID 55688084
1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111228882

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine (CID 110029258) is 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine is C/N=C(/NCCCc1nc(-c2ccc(F)cc2)no1)NCc1ccco1.
What is the InChIKey of 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The InChIKey is IOZNYVQBLNTQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-20-18(22-12-15-4-3-11-25-15)21-10-2-5-16-23-17(24-26-16)13-6-8-14(19)9-7-13/h3-4,6-9,11H,2,5,10,12H2,1H3,(H2,20,21,22).
What are the key properties of 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine has a molecular weight of 357.39 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 110029258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).