[2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate

C17H16BrNO3 — CID 2399172

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESCN(C(=O)COC(=O)Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-19(15-5-3-2-4-6-15)16(20)12-22-17(21)11-13-7-9-14(18)10-8-13/h2-10H,11-12H2,1H3
InChIKeyLUXHTFDDKIHOOS-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.20
Rot. Bonds5

About [2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate

[2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate (PubChem CID 2399172) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
PubChem CID2399172
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESCN(C(=O)COC(=O)Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-19(15-5-3-2-4-6-15)16(20)12-22-17(21)11-13-7-9-14(18)10-8-13/h2-10H,11-12H2,1H3
InChIKeyLUXHTFDDKIHOOS-UHFFFAOYSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate (CID 2399172) is [2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate is CN(C(=O)COC(=O)Cc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
The InChIKey is LUXHTFDDKIHOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-19(15-5-3-2-4-6-15)16(20)12-22-17(21)11-13-7-9-14(18)10-8-13/h2-10H,11-12H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
[2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate has a molecular weight of 362.22 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 2399172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).