[2-(4-Bromoanilino)-2-oxoethyl] 2-methylpentanoate

C14H18BrNO3 — CID 4055896

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)OCC(=O)NC1=CC=C(C=C1)Br
InChIInChI=1S/C14H18BrNO3/c1-3-4-10(2)14(18)19-9-13(17)16-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyHKVGDVQRDOENKQ-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.70
Rot. Bonds7

About [2-(4-Bromoanilino)-2-oxoethyl] 2-methylpentanoate

[2-(4-Bromoanilino)-2-oxoethyl] 2-methylpentanoate (PubChem CID 4055896) has the molecular formula C14H18BrNO3 and a molecular weight of 328.20 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 2-methylpentanoate.

Molecular Properties

Compound Name[2-(4-Bromoanilino)-2-oxoethyl] 2-methylpentanoate
PubChem CID4055896
Molecular FormulaC14H18BrNO3
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)OCC(=O)NC1=CC=C(C=C1)Br
InChIInChI=1S/C14H18BrNO3/c1-3-4-10(2)14(18)19-9-13(17)16-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyHKVGDVQRDOENKQ-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity301

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromophenyl)-2-methoxyacetamide
CID 885967
N-(4-bromophenyl)-2-methoxyacetamide
CID 532084
N-(4-bromo-3-methylphenyl)-2-methoxyacetamide
CID 797782
N-(4-bromo-2-methylphenyl)-2-methoxyacetamide
CID 885617
Acetic acid (4-bromo-3-methyl-phenylcarbamoyl)-methyl ester
CID 2109630
2-(2-Bromoanilino)-2-oxoethyl 3-cyclopentylpropanoate
CID 2365982
[2-(3-Bromoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2429698
[2-(2-Bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2465861
[2-(4-Bromoanilino)-2-oxoethyl] 2-acetamidopropanoate
CID 2894495
N-(4-bromo-3-methylphenyl)tetrahydro-2-furancarboxamide
CID 2948620
[2-(3-Bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 5185615
[2-(4-Bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2352581

Frequently Asked Questions

What is the IUPAC name of [2-(4-Bromoanilino)-2-oxoethyl] 2-methylpentanoate?
The IUPAC name of [2-(4-Bromoanilino)-2-oxoethyl] 2-methylpentanoate (CID 4055896) is [2-(4-bromoanilino)-2-oxoethyl] 2-methylpentanoate.
What is the SMILES notation for [2-(4-Bromoanilino)-2-oxoethyl] 2-methylpentanoate?
The canonical SMILES for [2-(4-Bromoanilino)-2-oxoethyl] 2-methylpentanoate is CCCC(C)C(=O)OCC(=O)NC1=CC=C(C=C1)Br.
What is the InChIKey of [2-(4-Bromoanilino)-2-oxoethyl] 2-methylpentanoate?
The InChIKey is HKVGDVQRDOENKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-3-4-10(2)14(18)19-9-13(17)16-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of [2-(4-Bromoanilino)-2-oxoethyl] 2-methylpentanoate?
[2-(4-Bromoanilino)-2-oxoethyl] 2-methylpentanoate has a molecular weight of 328.20 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-Bromoanilino)-2-oxoethyl] 2-methylpentanoate is sourced from PubChem (CID 4055896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).