[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium

C25H33N2O5+ — CID 170269831

IUPAC[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCCOC(=O)c1cc(C)cc(C)c1NC(=O)C(C)[N+](C)(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C25H32N2O5/c1-7-31-25(30)21-14-17(2)13-18(3)23(21)26-24(29)19(4)27(5,6)15-22(28)32-16-20-11-9-8-10-12-20/h8-14,19H,7,15-16H2,1-6H3/p+1
InChIKeyHSSPFIFXWSHQBY-UHFFFAOYSA-O
MW441.55 g/mol
LogP3.63
Rot. Bonds9

About [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium

[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium (PubChem CID 170269831) has the molecular formula C25H33N2O5+ and a molecular weight of 441.55 g/mol. Its IUPAC name is [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium.

Molecular Properties

Compound Name[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
PubChem CID170269831
Molecular FormulaC25H33N2O5+
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCCOC(=O)c1cc(C)cc(C)c1NC(=O)C(C)[N+](C)(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C25H32N2O5/c1-7-31-25(30)21-14-17(2)13-18(3)23(21)26-24(29)19(4)27(5,6)15-22(28)32-16-20-11-9-8-10-12-20/h8-14,19H,7,15-16H2,1-6H3/p+1
InChIKeyHSSPFIFXWSHQBY-UHFFFAOYSA-O
XLogP3.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269871
[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269834
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269686
ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate
CID 155115266
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269884
diethyl-[1-(4-fluoro-2-methoxycarbonyl-6-methylanilino)-1-oxopropan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269682
methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate
CID 155115262
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269795
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269752
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692829
[1-(4-chloro-2-methoxycarbonyl-6-methylanilino)-1-oxobutan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269688
[1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269875

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The IUPAC name of [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium (CID 170269831) is [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium.
What is the SMILES notation for [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The canonical SMILES for [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium is CCOC(=O)c1cc(C)cc(C)c1NC(=O)C(C)[N+](C)(C)CC(=O)OCc1ccccc1.
What is the InChIKey of [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The InChIKey is HSSPFIFXWSHQBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32N2O5/c1-7-31-25(30)21-14-17(2)13-18(3)23(21)26-24(29)19(4)27(5,6)15-22(28)32-16-20-11-9-8-10-12-20/h8-14,19H,7,15-16H2,1-6H3/p+1.
What are the key properties of [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium has a molecular weight of 441.55 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium is sourced from PubChem (CID 170269831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).