diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium

C19H31N2O3+ — CID 155693040

IUPACdiethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium
SMILESCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)[N+](C)(CC)CC
InChIInChI=1S/C19H30N2O3/c1-8-16(21(6,9-2)10-3)18(22)20-17-14(5)11-13(4)12-15(17)19(23)24-7/h11-12,16H,8-10H2,1-7H3/p+1
InChIKeyZSKWCWUXTTYNHF-UHFFFAOYSA-O
MW335.47 g/mol
LogP3.29
Rot. Bonds7

About diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium

diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium (PubChem CID 155693040) has the molecular formula C19H31N2O3+ and a molecular weight of 335.47 g/mol. Its IUPAC name is diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium.

Molecular Properties

Compound Namediethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium
PubChem CID155693040
Molecular FormulaC19H31N2O3+
Molecular Weight335.47 g/mol
Exact Mass335.23
IUPAC Namediethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium
SMILESCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)[N+](C)(CC)CC
InChIInChI=1S/C19H30N2O3/c1-8-16(21(6,9-2)10-3)18(22)20-17-14(5)11-13(4)12-15(17)19(23)24-7/h11-12,16H,8-10H2,1-7H3/p+1
InChIKeyZSKWCWUXTTYNHF-UHFFFAOYSA-O
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium
CID 155693036
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692829
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269686
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
CID 157148530
[1-(4-chloro-2-methoxycarbonyl-6-methylanilino)-1-oxobutan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269688
bis(ethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethylazanium);ethyl-[2-(2-methoxycarbonyl-4,6-dimethylanilino)-2-oxoethyl]-dimethylazanium;ethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-dimethylazanium;ethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethylazanium;ethyl-[1-[(2-methoxycarbonyl-4,6-dimethylphenyl)carbamoyl]cyclobutyl]-dimethylazanium;ethyl-[1-[(2-methoxycarbonyl-4,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylazanium;ethyl-[1-(2-methoxycarbonyl-6-methylanilino)-1-oxobutan-2-yl]-dimethylazanium;ethyl-[1-[(2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium;nonakis(yttrium)
CID 158740608
methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate
CID 155692975
methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate
CID 155115262
ethyl-[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-methyl-propylazanium
CID 155693210
methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate
CID 157440072
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269831

Frequently Asked Questions

What is the IUPAC name of diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium?
The IUPAC name of diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium (CID 155693040) is diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium.
What is the SMILES notation for diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium?
The canonical SMILES for diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium is CCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)[N+](C)(CC)CC.
What is the InChIKey of diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium?
The InChIKey is ZSKWCWUXTTYNHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N2O3/c1-8-16(21(6,9-2)10-3)18(22)20-17-14(5)11-13(4)12-15(17)19(23)24-7/h11-12,16H,8-10H2,1-7H3/p+1.
What are the key properties of diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium?
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium has a molecular weight of 335.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium is sourced from PubChem (CID 155693040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).