[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium

C17H26N2O3S — CID 155692829

IUPAC[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
SMILESCCOC(=O)c1cc(C)cc(C)c1NC(=O)C(CC)[N+](C)(C)[S-]
InChIInChI=1S/C17H26N2O3S/c1-7-14(19(5,6)23)16(20)18-15-12(4)9-11(3)10-13(15)17(21)22-8-2/h9-10,14H,7-8H2,1-6H3,(H,18,20)
InChIKeyATLMSPZZMWLDIR-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.74
Rot. Bonds6

About [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium

[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium (PubChem CID 155692829) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium.

Molecular Properties

Compound Name[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
PubChem CID155692829
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
SMILESCCOC(=O)c1cc(C)cc(C)c1NC(=O)C(CC)[N+](C)(C)[S-]
InChIInChI=1S/C17H26N2O3S/c1-7-14(19(5,6)23)16(20)18-15-12(4)9-11(3)10-13(15)17(21)22-8-2/h9-10,14H,7-8H2,1-6H3,(H,18,20)
InChIKeyATLMSPZZMWLDIR-UHFFFAOYSA-N
XLogP2.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium
CID 155693036
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium
CID 155693040
[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium
CID 155692841
[1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692415
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269831
[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269834
[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium
CID 155692450
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269871
ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate
CID 155115266
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium?
The IUPAC name of [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium (CID 155692829) is [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium.
What is the SMILES notation for [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium?
The canonical SMILES for [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium is CCOC(=O)c1cc(C)cc(C)c1NC(=O)C(CC)[N+](C)(C)[S-].
What is the InChIKey of [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium?
The InChIKey is ATLMSPZZMWLDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-7-14(19(5,6)23)16(20)18-15-12(4)9-11(3)10-13(15)17(21)22-8-2/h9-10,14H,7-8H2,1-6H3,(H,18,20).
What are the key properties of [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium?
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium has a molecular weight of 338.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium is sourced from PubChem (CID 155692829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).