[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate

C17H16BrNO3 — CID 2520073

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C17H16BrNO3/c1-11-7-8-12(2)13(9-11)17(21)22-10-16(20)19-15-6-4-3-5-14(15)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyPWKMPRGBMQEICP-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.86
Rot. Bonds4

About [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate

[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 2520073) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID2520073
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C17H16BrNO3/c1-11-7-8-12(2)13(9-11)17(21)22-10-16(20)19-15-6-4-3-5-14(15)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyPWKMPRGBMQEICP-UHFFFAOYSA-N
XLogP3.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519990
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate
CID 2520046
(2-anilino-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519928
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 7775273
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535606
[2-(2-bromophenyl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2345743
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542958
N-(2-bromophenyl)-N'-(2,5-dimethylphenyl)propanediamide
CID 108953594
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534707
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519875
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
CID 2565891

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate (CID 2520073) is [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)Nc2ccccc2Br)c1.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is PWKMPRGBMQEICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-11-7-8-12(2)13(9-11)17(21)22-10-16(20)19-15-6-4-3-5-14(15)18/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 362.22 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 2520073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).