[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate

C17H16BrNO4 — CID 2362772

IUPAC[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Br)cc1)NCc1ccccc1
InChIInChI=1S/C17H16BrNO4/c18-14-6-8-15(9-7-14)22-12-17(21)23-11-16(20)19-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
InChIKeyUWJVZSLEPRWSLM-UHFFFAOYSA-N
MW378.22 g/mol
LogP2.69
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate

[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate (PubChem CID 2362772) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
PubChem CID2362772
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Br)cc1)NCc1ccccc1
InChIInChI=1S/C17H16BrNO4/c18-14-6-8-15(9-7-14)22-12-17(21)23-11-16(20)19-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
InChIKeyUWJVZSLEPRWSLM-UHFFFAOYSA-N
XLogP2.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate (CID 2362772) is [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate is O=C(COC(=O)COc1ccc(Br)cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The InChIKey is UWJVZSLEPRWSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c18-14-6-8-15(9-7-14)22-12-17(21)23-11-16(20)19-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate has a molecular weight of 378.22 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 2362772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).