diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium

C28H39N2O5+ — CID 170269686

IUPACdiethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)[N+](CC)(CC)CC(=O)OCc1ccccc1
InChIInChI=1S/C28H38N2O5/c1-7-13-24(27(32)29-26-21(5)16-20(4)17-23(26)28(33)34-6)30(8-2,9-3)18-25(31)35-19-22-14-11-10-12-15-22/h10-12,14-17,24H,7-9,13,18-19H2,1-6H3/p+1
InChIKeyBFBLQAUXFYAANZ-UHFFFAOYSA-O
MW483.63 g/mol
LogP4.80
Rot. Bonds12

About diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium

diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium (PubChem CID 170269686) has the molecular formula C28H39N2O5+ and a molecular weight of 483.63 g/mol. Its IUPAC name is diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium.

Molecular Properties

Compound Namediethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
PubChem CID170269686
Molecular FormulaC28H39N2O5+
Molecular Weight483.63 g/mol
Exact Mass483.29
IUPAC Namediethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)[N+](CC)(CC)CC(=O)OCc1ccccc1
InChIInChI=1S/C28H38N2O5/c1-7-13-24(27(32)29-26-21(5)16-20(4)17-23(26)28(33)34-6)30(8-2,9-3)18-25(31)35-19-22-14-11-10-12-15-22/h10-12,14-17,24H,7-9,13,18-19H2,1-6H3/p+1
InChIKeyBFBLQAUXFYAANZ-UHFFFAOYSA-O
XLogP4.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.80
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-(4-chloro-2-methoxycarbonyl-6-methylanilino)-1-oxobutan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269688
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269871
diethyl-[1-(4-fluoro-2-methoxycarbonyl-6-methylanilino)-1-oxopropan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269682
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269831
methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate
CID 155115262
ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate
CID 155115266
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium
CID 155693040
[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269834
[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium
CID 155693036
diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269678
methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269548
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269884

Frequently Asked Questions

What is the IUPAC name of diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium?
The IUPAC name of diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium (CID 170269686) is diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium.
What is the SMILES notation for diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium?
The canonical SMILES for diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium is CCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)[N+](CC)(CC)CC(=O)OCc1ccccc1.
What is the InChIKey of diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium?
The InChIKey is BFBLQAUXFYAANZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H38N2O5/c1-7-13-24(27(32)29-26-21(5)16-20(4)17-23(26)28(33)34-6)30(8-2,9-3)18-25(31)35-19-22-14-11-10-12-15-22/h10-12,14-17,24H,7-9,13,18-19H2,1-6H3/p+1.
What are the key properties of diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium?
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium has a molecular weight of 483.63 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium is sourced from PubChem (CID 170269686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).