ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate

C13H15BrClNO3 — CID 61021378

IUPACethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H15BrClNO3/c1-3-16(8-12(17)19-4-2)13(18)10-7-9(14)5-6-11(10)15/h5-7H,3-4,8H2,1-2H3
InChIKeyJCRRCMYQNBDIBI-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.13
Rot. Bonds5

About ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate

ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate (PubChem CID 61021378) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate
PubChem CID61021378
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Nameethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H15BrClNO3/c1-3-16(8-12(17)19-4-2)13(18)10-7-9(14)5-6-11(10)15/h5-7H,3-4,8H2,1-2H3
InChIKeyJCRRCMYQNBDIBI-UHFFFAOYSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate
CID 61008661
ethyl 2-[(4-chloropyridine-3-carbonyl)-ethylamino]acetate
CID 81227208
ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate
CID 78901773
5-bromo-2-chloro-N,N-bis(2-ethoxyethyl)benzamide
CID 82960004
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide
CID 54992466
ethyl N-[2-[(2,5-dichlorobenzoyl)-ethylamino]acetyl]carbamate
CID 9115326
ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate
CID 78987800
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 55315118
ethyl 2-[(2-chloro-5-hydroxybenzoyl)-(2-methoxyethyl)amino]acetate
CID 106501591
ethyl 2-[(5-bromopyridine-3-carbonyl)-ethylamino]acetate
CID 54949215
ethyl 2-[ethyl-(5-fluoro-2-methylbenzoyl)amino]acetate
CID 61073584
ethyl 2-[(5-bromothiophene-3-carbonyl)-ethylamino]acetate
CID 61013447

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate?
The IUPAC name of ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate (CID 61021378) is ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate is CCOC(=O)CN(CC)C(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate?
The InChIKey is JCRRCMYQNBDIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-3-16(8-12(17)19-4-2)13(18)10-7-9(14)5-6-11(10)15/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate?
ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate has a molecular weight of 348.62 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate is sourced from PubChem (CID 61021378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).