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

C20H22FN4O3+ — CID 2563405

IUPACethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccc(OC)cc1)Cc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C20H21FN4O3/c1-3-25(12-18(26)22-16-8-10-17(27-2)11-9-16)13-19-23-24-20(28-19)14-4-6-15(21)7-5-14/h4-11H,3,12-13H2,1-2H3,(H,22,26)/p+1
InChIKeyLMBHEVPFKSYNGL-UHFFFAOYSA-O
MW385.42 g/mol
LogP1.93
Rot. Bonds8

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

ethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium (PubChem CID 2563405) has the molecular formula C20H22FN4O3+ and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Nameethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
PubChem CID2563405
Molecular FormulaC20H22FN4O3+
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC Nameethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccc(OC)cc1)Cc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C20H21FN4O3/c1-3-25(12-18(26)22-16-8-10-17(27-2)11-9-16)13-19-23-24-20(28-19)14-4-6-15(21)7-5-14/h4-11H,3,12-13H2,1-2H3,(H,22,26)/p+1
InChIKeyLMBHEVPFKSYNGL-UHFFFAOYSA-O
XLogP1.93
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium?
The IUPAC name of ethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium (CID 2563405) is ethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium.
What is the SMILES notation for ethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium?
The canonical SMILES for ethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium is CC[NH+](CC(=O)Nc1ccc(OC)cc1)Cc1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of ethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium?
The InChIKey is LMBHEVPFKSYNGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21FN4O3/c1-3-25(12-18(26)22-16-8-10-17(27-2)11-9-16)13-19-23-24-20(28-19)14-4-6-15(21)7-5-14/h4-11H,3,12-13H2,1-2H3,(H,22,26)/p+1.
What are the key properties of ethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium?
ethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium has a molecular weight of 385.42 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 2563405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).