[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate

C17H17BrN2O3 — CID 2519508

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C17H17BrN2O3/c1-20(2)13-9-7-12(8-10-13)17(22)23-11-16(21)19-15-6-4-3-5-14(15)18/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyHXRRFOOTHSRSGI-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.31
Rot. Bonds5

About [2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate

[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 2519508) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID2519508
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C17H17BrN2O3/c1-20(2)13-9-7-12(8-10-13)17(22)23-11-16(21)19-15-6-4-3-5-14(15)18/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyHXRRFOOTHSRSGI-UHFFFAOYSA-N
XLogP3.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368314
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7939503
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2399946
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519415
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519354
[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2355342
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30522169
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(dimethylamino)benzoate
CID 8534561
[2-(2-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2396477

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate (CID 2519508) is [2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is HXRRFOOTHSRSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-20(2)13-9-7-12(8-10-13)17(22)23-11-16(21)19-15-6-4-3-5-14(15)18/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 377.24 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 2519508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).