[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate

C20H22BrNO3 — CID 7709084

IUPAC[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
SMILESCCc1cccc(CC)c1NC(=O)[C@H](C)OC(=O)c1cccc(Br)c1
InChIInChI=1S/C20H22BrNO3/c1-4-14-8-6-9-15(5-2)18(14)22-19(23)13(3)25-20(24)16-10-7-11-17(21)12-16/h6-13H,4-5H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyJXRMGTUXGNDZSZ-ZDUSSCGKSA-N
MW404.30 g/mol
LogP4.76
Rot. Bonds6

About [(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate

[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate (PubChem CID 7709084) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is [(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
PubChem CID7709084
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
SMILESCCc1cccc(CC)c1NC(=O)[C@H](C)OC(=O)c1cccc(Br)c1
InChIInChI=1S/C20H22BrNO3/c1-4-14-8-6-9-15(5-2)18(14)22-19(23)13(3)25-20(24)16-10-7-11-17(21)12-16/h6-13H,4-5H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyJXRMGTUXGNDZSZ-ZDUSSCGKSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-bromophenoxy)-N-(2,6-diethylphenyl)propanamide
CID 1177372
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 46629707
[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 5007117
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 4249585
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709562
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate
CID 4078033
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 46618829
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890211
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 41022172
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The IUPAC name of [(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate (CID 7709084) is [(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate.
What is the SMILES notation for [(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The canonical SMILES for [(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate is CCc1cccc(CC)c1NC(=O)[C@H](C)OC(=O)c1cccc(Br)c1.
What is the InChIKey of [(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The InChIKey is JXRMGTUXGNDZSZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-4-14-8-6-9-15(5-2)18(14)22-19(23)13(3)25-20(24)16-10-7-11-17(21)12-16/h6-13H,4-5H2,1-3H3,(H,22,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate has a molecular weight of 404.30 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate is sourced from PubChem (CID 7709084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).