[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate

C18H18BrNO4 — CID 126212933

IUPAC[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2c(C)cc(Br)cc2C)c1
InChIInChI=1S/C18H18BrNO4/c1-11-7-14(19)8-12(2)17(11)20-16(21)10-24-18(22)13-5-4-6-15(9-13)23-3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyWDAKCLWKFMPEJK-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.87
Rot. Bonds5

About [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate

[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate (PubChem CID 126212933) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate
PubChem CID126212933
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2c(C)cc(Br)cc2C)c1
InChIInChI=1S/C18H18BrNO4/c1-11-7-14(19)8-12(2)17(11)20-16(21)10-24-18(22)13-5-4-6-15(9-13)23-3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyWDAKCLWKFMPEJK-UHFFFAOYSA-N
XLogP3.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7824538
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860539
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
CID 23943551
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7985943
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 17396359
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628190
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-methoxybenzoate
CID 24658441
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methoxybenzoate
CID 40762758
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7594594
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516602
N-(4-bromo-2,6-dimethylphenyl)-2-methoxyacetamide
CID 60794685
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate (CID 126212933) is [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)Nc2c(C)cc(Br)cc2C)c1.
What is the InChIKey of [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is WDAKCLWKFMPEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-11-7-14(19)8-12(2)17(11)20-16(21)10-24-18(22)13-5-4-6-15(9-13)23-3/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate?
[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 392.25 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate is sourced from PubChem (CID 126212933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).