[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate

C21H18BrNO3 — CID 7828670

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C21H18BrNO3/c1-14-10-18(22)8-9-19(14)23-20(24)13-26-21(25)12-15-6-7-16-4-2-3-5-17(16)11-15/h2-11H,12-13H2,1H3,(H,23,24)
InChIKeyGIMJQMPWXMGCIF-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.64
Rot. Bonds5

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate (PubChem CID 7828670) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
PubChem CID7828670
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C21H18BrNO3/c1-14-10-18(22)8-9-19(14)23-20(24)13-26-21(25)12-15-6-7-16-4-2-3-5-17(16)11-15/h2-11H,12-13H2,1H3,(H,23,24)
InChIKeyGIMJQMPWXMGCIF-UHFFFAOYSA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828719
[2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2570002
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828541
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828504
[2-oxo-2-(2-phenylanilino)ethyl] 2-naphthalen-2-ylacetate
CID 7828531
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903826
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 40706675
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30684694
[2-(carbamoylamino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828580
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556032
N-(4-bromo-2-methylphenyl)-2-naphthalen-1-yloxyacetamide
CID 1325558

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate (CID 7828670) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate is Cc1cc(Br)ccc1NC(=O)COC(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
The InChIKey is GIMJQMPWXMGCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-14-10-18(22)8-9-19(14)23-20(24)13-26-21(25)12-15-6-7-16-4-2-3-5-17(16)11-15/h2-11H,12-13H2,1H3,(H,23,24).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate has a molecular weight of 412.28 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate is sourced from PubChem (CID 7828670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).