[2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate

C13H15BrN2O4 — CID 2894495

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate
SMILESCC(=O)NC(C)C(=O)OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O4/c1-8(15-9(2)17)13(19)20-7-12(18)16-11-5-3-10(14)4-6-11/h3-6,8H,7H2,1-2H3,(H,15,17)(H,16,18)
InChIKeySZCYFFCWXBCWIW-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.46
Rot. Bonds5

About [2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate

[2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate (PubChem CID 2894495) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate
PubChem CID2894495
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate
SMILESCC(=O)NC(C)C(=O)OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O4/c1-8(15-9(2)17)13(19)20-7-12(18)16-11-5-3-10(14)4-6-11/h3-6,8H,7H2,1-2H3,(H,15,17)(H,16,18)
InChIKeySZCYFFCWXBCWIW-UHFFFAOYSA-N
XLogP1.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate (CID 2894495) is [2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate is CC(=O)NC(C)C(=O)OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate?
The InChIKey is SZCYFFCWXBCWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-8(15-9(2)17)13(19)20-7-12(18)16-11-5-3-10(14)4-6-11/h3-6,8H,7H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate?
[2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate has a molecular weight of 343.18 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 2-acetamidopropanoate is sourced from PubChem (CID 2894495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).