[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate

C18H18BrNO5 — CID 2515914

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C18H18BrNO5/c1-11-9-12(19)7-8-13(11)20-16(21)10-25-18(22)17-14(23-2)5-4-6-15(17)24-3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyBVKMQBVFVCMFRD-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.57
Rot. Bonds6

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate (PubChem CID 2515914) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
PubChem CID2515914
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C18H18BrNO5/c1-11-9-12(19)7-8-13(11)20-16(21)10-25-18(22)17-14(23-2)5-4-6-15(17)24-3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyBVKMQBVFVCMFRD-UHFFFAOYSA-N
XLogP3.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate with MolForge

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110749
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628190
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 30055669
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501258
2-amino-N-(4-bromo-2-methylphenyl)-6-methoxybenzamide
CID 81410020
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549433
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502889
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281
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] 2,6-dimethoxybenzoate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate (CID 2515914) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate?
The InChIKey is BVKMQBVFVCMFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-11-9-12(19)7-8-13(11)20-16(21)10-25-18(22)17-14(23-2)5-4-6-15(17)24-3/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate has a molecular weight of 408.25 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 2515914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).