[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C23H29N4O2+ — CID 9043829

IUPAC[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCCc1ccc(-c2noc(C[NH+](C)CC(=O)Nc3c(C)cc(C)cc3C)n2)cc1
InChIInChI=1S/C23H28N4O2/c1-6-18-7-9-19(10-8-18)23-25-21(29-26-23)14-27(5)13-20(28)24-22-16(3)11-15(2)12-17(22)4/h7-12H,6,13-14H2,1-5H3,(H,24,28)/p+1
InChIKeyAAICCKLPAJMNHD-UHFFFAOYSA-O
MW393.51 g/mol
LogP2.88
Rot. Bonds7

About [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 9043829) has the molecular formula C23H29N4O2+ and a molecular weight of 393.51 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
PubChem CID9043829
Molecular FormulaC23H29N4O2+
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCCc1ccc(-c2noc(C[NH+](C)CC(=O)Nc3c(C)cc(C)cc3C)n2)cc1
InChIInChI=1S/C23H28N4O2/c1-6-18-7-9-19(10-8-18)23-25-21(29-26-23)14-27(5)13-20(28)24-22-16(3)11-15(2)12-17(22)4/h7-12H,6,13-14H2,1-5H3,(H,24,28)/p+1
InChIKeyAAICCKLPAJMNHD-UHFFFAOYSA-O
XLogP2.88
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium with MolForge

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azanium
CID 8791442
[2-(2,6-diethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339145
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9338807
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium
CID 9037057
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622767
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594944
2-amino-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide;hydrochloride
CID 120833829
(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9054021
2-(3,4-dimethylphenyl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 50875098
ethyl 2-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474427
methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium
CID 8592773
2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-methylacetamide
CID 8772536

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 9043829) is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.
What is the SMILES notation for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The canonical SMILES for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is CCc1ccc(-c2noc(C[NH+](C)CC(=O)Nc3c(C)cc(C)cc3C)n2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The InChIKey is AAICCKLPAJMNHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4O2/c1-6-18-7-9-19(10-8-18)23-25-21(29-26-23)14-27(5)13-20(28)24-22-16(3)11-15(2)12-17(22)4/h7-12H,6,13-14H2,1-5H3,(H,24,28)/p+1.
What are the key properties of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 393.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 9043829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).