[2-(benzylamino)-2-oxoethyl] 4-bromobenzoate

C16H14BrNO3 — CID 2357319

IUPAC[2-(benzylamino)-2-oxoethyl] 4-bromobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1)NCc1ccccc1
InChIInChI=1S/C16H14BrNO3/c17-14-8-6-13(7-9-14)16(20)21-11-15(19)18-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
InChIKeyNRELJYGYIOIEDL-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.92
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 4-bromobenzoate

[2-(benzylamino)-2-oxoethyl] 4-bromobenzoate (PubChem CID 2357319) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4-bromobenzoate
PubChem CID2357319
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4-bromobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1)NCc1ccccc1
InChIInChI=1S/C16H14BrNO3/c17-14-8-6-13(7-9-14)16(20)21-11-15(19)18-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
InChIKeyNRELJYGYIOIEDL-UHFFFAOYSA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzamidoethyl Benzoate
CID 5131781
[2-(4-Bromophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2302212
[2-(Cyclopentylamino)-2-oxoethyl] 4-bromobenzoate
CID 2357296
2-(Cyclopentylamino)-2-oxoethyl 2-bromobenzoate
CID 2381938
[2-(Ethylamino)-2-oxoethyl] 3-bromobenzoate
CID 2398852
2-Benzoylamino-propionic acid 2-(4-bromo-phenyl)-2-oxo-ethyl ester
CID 570863
benzyl N-[2-(benzoylamino)-3-(4-bromophenyl)acryloyl]glycinate
CID 1947460
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-fluorobenzoate
CID 2355406
2-[(4-Methoxybenzyl)amino]-2-oxoethyl 4-bromobenzoate
CID 2364469
[2-(Benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4193806
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate
CID 4626285
[2-[2-[[2-(3-Bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate
CID 24683585

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-bromobenzoate (CID 2357319) is [2-(benzylamino)-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4-bromobenzoate is O=C(COC(=O)c1ccc(Br)cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4-bromobenzoate?
The InChIKey is NRELJYGYIOIEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-14-8-6-13(7-9-14)16(20)21-11-15(19)18-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4-bromobenzoate?
[2-(benzylamino)-2-oxoethyl] 4-bromobenzoate has a molecular weight of 348.20 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 2357319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).