4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one

C18H19FN3O2+ — CID 53274449

IUPAC4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCc1ccc(-[n+]2[nH]oc(=O)c2CNCCc2ccccc2F)cc1
InChIInChI=1S/C18H18FN3O2/c1-13-6-8-15(9-7-13)22-17(18(23)24-21-22)12-20-11-10-14-4-2-3-5-16(14)19/h2-9,20H,10-12H2,1H3/p+1
InChIKeyDOOIBSKRUORCKN-UHFFFAOYSA-O
MW328.37 g/mol
LogP2.02
Rot. Bonds6

About 4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one

4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 53274449) has the molecular formula C18H19FN3O2+ and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID53274449
Molecular FormulaC18H19FN3O2+
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCc1ccc(-[n+]2[nH]oc(=O)c2CNCCc2ccccc2F)cc1
InChIInChI=1S/C18H18FN3O2/c1-13-6-8-15(9-7-13)22-17(18(23)24-21-22)12-20-11-10-14-4-2-3-5-16(14)19/h2-9,20H,10-12H2,1H3/p+1
InChIKeyDOOIBSKRUORCKN-UHFFFAOYSA-O
XLogP2.02
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one
CID 53274155
2-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 17294165
ethane;N-[2-(2-fluorophenyl)ethyl]propan-1-amine
CID 155737133
ethane;N-ethyl-2-(2-fluorophenyl)ethanamine
CID 155737119
N'-[2-(2-fluorophenyl)ethyl]-N-methylmethanediamine
CID 115227243
1-[2-(2-fluorophenyl)ethyl]-3-[(4-methylphenyl)methyl]urea
CID 51290890
2-(2-fluorophenyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]ethanamine
CID 62748309
N-[2-(2-fluorophenyl)ethyl]pentan-1-amine
CID 28576989
2-(2-fluorophenyl)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine
CID 107042037
N-[2-(2-fluorophenyl)ethyl]-N'-[(4-methylphenyl)methyl]propanediamide
CID 108945715
1-[2-(2-fluorophenyl)ethylamino]propan-2-one
CID 115235072
3-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid
CID 58691927

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one (CID 53274449) is 4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one is Cc1ccc(-[n+]2[nH]oc(=O)c2CNCCc2ccccc2F)cc1.
What is the InChIKey of 4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is DOOIBSKRUORCKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18FN3O2/c1-13-6-8-15(9-7-13)22-17(18(23)24-21-22)12-20-11-10-14-4-2-3-5-16(14)19/h2-9,20H,10-12H2,1H3/p+1.
What are the key properties of 4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one?
4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 328.37 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53274449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).