[2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium

C18H29N2O3+ — CID 168796151

IUPAC[2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC(=O)Nc1c(C)cc(OC(C)=O)cc1C
InChIInChI=1S/C18H28N2O3/c1-7-20(8-2,9-3)12-17(22)19-18-13(4)10-16(11-14(18)5)23-15(6)21/h10-11H,7-9,12H2,1-6H3/p+1
InChIKeyPHPUGKAESGBDKO-UHFFFAOYSA-O
MW321.44 g/mol
LogP3.04
Rot. Bonds7

About [2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium

[2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium (PubChem CID 168796151) has the molecular formula C18H29N2O3+ and a molecular weight of 321.44 g/mol. Its IUPAC name is [2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium.

Molecular Properties

Compound Name[2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
PubChem CID168796151
Molecular FormulaC18H29N2O3+
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Name[2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC(=O)Nc1c(C)cc(OC(C)=O)cc1C
InChIInChI=1S/C18H28N2O3/c1-7-20(8-2,9-3)12-17(22)19-18-13(4)10-16(11-14(18)5)23-15(6)21/h10-11H,7-9,12H2,1-6H3/p+1
InChIKeyPHPUGKAESGBDKO-UHFFFAOYSA-O
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
[2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium
CID 168796135
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium
CID 161410080
N-(4-methoxy-2,6-dimethylphenyl)butanamide
CID 155118629
[2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium
CID 145255039
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589
[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
CID 10007182
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride
CID 21463
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 15487
2-(diethylamino)-N-(2,6-dimethyl-4-nitrophenyl)acetamide;[2-(2,6-dimethyl-4-nitroanilino)-2-oxoethyl]-triethylazanium;iodoethane;methane;hydroiodide
CID 158576707
[4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 155694476

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium?
The IUPAC name of [2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium (CID 168796151) is [2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium.
What is the SMILES notation for [2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium?
The canonical SMILES for [2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium is CC[N+](CC)(CC)CC(=O)Nc1c(C)cc(OC(C)=O)cc1C.
What is the InChIKey of [2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium?
The InChIKey is PHPUGKAESGBDKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N2O3/c1-7-20(8-2,9-3)12-17(22)19-18-13(4)10-16(11-14(18)5)23-15(6)21/h10-11H,7-9,12H2,1-6H3/p+1.
What are the key properties of [2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium?
[2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium has a molecular weight of 321.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium is sourced from PubChem (CID 168796151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).