[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate

C18H16Br2N2O4 — CID 42970130

IUPAC[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(Br)cc(C)cc2Br)c1
InChIInChI=1S/C18H16Br2N2O4/c1-10-6-14(19)17(15(20)7-10)22-16(24)9-26-18(25)12-4-3-5-13(8-12)21-11(2)23/h3-8H,9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyRAMYHTYLBITDNM-UHFFFAOYSA-N
MW484.14 g/mol
LogP4.27
Rot. Bonds5

About [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate

[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 42970130) has the molecular formula C18H16Br2N2O4 and a molecular weight of 484.14 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
PubChem CID42970130
Molecular FormulaC18H16Br2N2O4
Molecular Weight484.14 g/mol
Exact Mass481.95
IUPAC Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(Br)cc(C)cc2Br)c1
InChIInChI=1S/C18H16Br2N2O4/c1-10-6-14(19)17(15(20)7-10)22-16(24)9-26-18(25)12-4-3-5-13(8-12)21-11(2)23/h3-8H,9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyRAMYHTYLBITDNM-UHFFFAOYSA-N
XLogP4.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.14
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2638255
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 23796072
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821139
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582246
[2-(4-carbamoylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582351
[2-(3-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628228
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8820955
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 2582048
ethyl 3-acetamidobenzoate
CID 700589

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate (CID 42970130) is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(Br)cc(C)cc2Br)c1.
What is the InChIKey of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is RAMYHTYLBITDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2N2O4/c1-10-6-14(19)17(15(20)7-10)22-16(24)9-26-18(25)12-4-3-5-13(8-12)21-11(2)23/h3-8H,9H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate?
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 484.14 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 42970130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).