[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium

C18H28ClN2O3+ — CID 161410080

IUPAC[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium
SMILESCCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C[N+](CC)(CC)CC
InChIInChI=1S/C18H27ClN2O3/c1-6-21(7-2,8-3)12-16(22)20-17-13(5)10-14(19)11-15(17)18(23)24-9-4/h10-11H,6-9,12H2,1-5H3/p+1
InChIKeyPNAKKTJGENQNRX-UHFFFAOYSA-O
MW355.89 g/mol
LogP3.64
Rot. Bonds8

About [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium

[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium (PubChem CID 161410080) has the molecular formula C18H28ClN2O3+ and a molecular weight of 355.89 g/mol. Its IUPAC name is [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium.

Molecular Properties

Compound Name[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium
PubChem CID161410080
Molecular FormulaC18H28ClN2O3+
Molecular Weight355.89 g/mol
Exact Mass355.18
IUPAC Name[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium
SMILESCCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C[N+](CC)(CC)CC
InChIInChI=1S/C18H27ClN2O3/c1-6-21(7-2,8-3)12-16(22)20-17-13(5)10-14(19)11-15(17)18(23)24-9-4/h10-11H,6-9,12H2,1-5H3/p+1
InChIKeyPNAKKTJGENQNRX-UHFFFAOYSA-O
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.64
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

[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269884
[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium
CID 155693014
ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate
CID 160989260
[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium
CID 155692841
[2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium
CID 168796135
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate
CID 155692825
ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
CID 155693106
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
hydroxymethyl 2,5-dichloro-3-methylbenzoate
CID 174733385
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium?
The IUPAC name of [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium (CID 161410080) is [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium.
What is the SMILES notation for [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium?
The canonical SMILES for [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium is CCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C[N+](CC)(CC)CC.
What is the InChIKey of [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium?
The InChIKey is PNAKKTJGENQNRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27ClN2O3/c1-6-21(7-2,8-3)12-16(22)20-17-13(5)10-14(19)11-15(17)18(23)24-9-4/h10-11H,6-9,12H2,1-5H3/p+1.
What are the key properties of [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium?
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium has a molecular weight of 355.89 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium is sourced from PubChem (CID 161410080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).