[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium

C25H32ClN2O5+ — CID 170269884

IUPAC[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C[N+](CC)(CC)CC(=O)OCc1ccccc1
InChIInChI=1S/C25H31ClN2O5/c1-5-28(6-2,16-23(30)33-17-19-11-9-8-10-12-19)15-22(29)27-24-18(4)13-20(26)14-21(24)25(31)32-7-3/h8-14H,5-7,15-17H2,1-4H3/p+1
InChIKeyDIBCCGSVEAXZIB-UHFFFAOYSA-O
MW475.99 g/mol
LogP4.36
Rot. Bonds11

About [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium

[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium (PubChem CID 170269884) has the molecular formula C25H32ClN2O5+ and a molecular weight of 475.99 g/mol. Its IUPAC name is [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium.

Molecular Properties

Compound Name[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
PubChem CID170269884
Molecular FormulaC25H32ClN2O5+
Molecular Weight475.99 g/mol
Exact Mass475.20
IUPAC Name[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C[N+](CC)(CC)CC(=O)OCc1ccccc1
InChIInChI=1S/C25H31ClN2O5/c1-5-28(6-2,16-23(30)33-17-19-11-9-8-10-12-19)15-22(29)27-24-18(4)13-20(26)14-21(24)25(31)32-7-3/h8-14H,5-7,15-17H2,1-4H3/p+1
InChIKeyDIBCCGSVEAXZIB-UHFFFAOYSA-O
XLogP4.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.99
LogP ≤ 54.36
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

[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium
CID 161410080
[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]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269831
[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
[1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269653
[1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269875
diethyl-[1-(4-fluoro-2-methoxycarbonyl-6-methylanilino)-1-oxopropan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269682
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269528
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269571
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269686
diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269678

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The IUPAC name of [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium (CID 170269884) is [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium.
What is the SMILES notation for [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The canonical SMILES for [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium is CCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C[N+](CC)(CC)CC(=O)OCc1ccccc1.
What is the InChIKey of [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The InChIKey is DIBCCGSVEAXZIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31ClN2O5/c1-5-28(6-2,16-23(30)33-17-19-11-9-8-10-12-19)15-22(29)27-24-18(4)13-20(26)14-21(24)25(31)32-7-3/h8-14H,5-7,15-17H2,1-4H3/p+1.
What are the key properties of [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium has a molecular weight of 475.99 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium is sourced from PubChem (CID 170269884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).