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

C23H28N5O3+ — CID 8791442

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium
SMILESCCc1ccc(-c2noc(C[NH+](CC)CC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIInChI=1S/C23H27N5O3/c1-4-17-6-8-18(9-7-17)23-26-22(31-27-23)15-28(5-2)14-21(30)25-20-12-10-19(11-13-20)24-16(3)29/h6-13H,4-5,14-15H2,1-3H3,(H,24,29)(H,25,30)/p+1
InChIKeyDWRPZHKBYGJGJK-UHFFFAOYSA-O
MW422.51 g/mol
LogP2.30
Rot. Bonds9

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

[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium (PubChem CID 8791442) has the molecular formula C23H28N5O3+ and a molecular weight of 422.51 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium
PubChem CID8791442
Molecular FormulaC23H28N5O3+
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium
SMILESCCc1ccc(-c2noc(C[NH+](CC)CC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIInChI=1S/C23H27N5O3/c1-4-17-6-8-18(9-7-17)23-26-22(31-27-23)15-28(5-2)14-21(30)25-20-12-10-19(11-13-20)24-16(3)29/h6-13H,4-5,14-15H2,1-3H3,(H,24,29)(H,25,30)/p+1
InChIKeyDWRPZHKBYGJGJK-UHFFFAOYSA-O
XLogP2.30
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium (CID 8791442) is [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium is CCc1ccc(-c2noc(C[NH+](CC)CC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium?
The InChIKey is DWRPZHKBYGJGJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N5O3/c1-4-17-6-8-18(9-7-17)23-26-22(31-27-23)15-28(5-2)14-21(30)25-20-12-10-19(11-13-20)24-16(3)29/h6-13H,4-5,14-15H2,1-3H3,(H,24,29)(H,25,30)/p+1.
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium?
[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium has a molecular weight of 422.51 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium is sourced from PubChem (CID 8791442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).