ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate

C14H17BrN2O3 — CID 82798516

IUPACethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate
SMILESCCOC(=O)CN(CCOC)c1ccc(C#N)cc1Br
InChIInChI=1S/C14H17BrN2O3/c1-3-20-14(18)10-17(6-7-19-2)13-5-4-11(9-16)8-12(13)15/h4-5,8H,3,6-7,10H2,1-2H3
InChIKeyCDCUIUBXSABCOK-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.34
Rot. Bonds7

About ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate

ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate (PubChem CID 82798516) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate
PubChem CID82798516
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Nameethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate
SMILESCCOC(=O)CN(CCOC)c1ccc(C#N)cc1Br
InChIInChI=1S/C14H17BrN2O3/c1-3-20-14(18)10-17(6-7-19-2)13-5-4-11(9-16)8-12(13)15/h4-5,8H,3,6-7,10H2,1-2H3
InChIKeyCDCUIUBXSABCOK-UHFFFAOYSA-N
XLogP2.34
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate
CID 82797207
methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 82796975
ethyl 2-[5-chloro-2-cyano-N-(2-methoxyethyl)anilino]acetate
CID 63093411
ethyl 2-(4-cyano-N-ethyl-2-methylanilino)acetate
CID 55031101
methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate
CID 82801369
ethyl 2-[3-cyano-5-fluoro-N-(2-methoxyethyl)anilino]acetate
CID 102815800
2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide
CID 82797275
ethyl 2-(2-chloro-4-cyano-N-ethylanilino)acetate
CID 63092304
ethyl 2-[4-cyano-N-(2-methoxyethyl)-3-methylanilino]acetate
CID 81281990
3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 82796865
ethyl 2-[4-cyano-3-fluoro-N-(2-methoxyethyl)anilino]acetate
CID 115367316
4-[bis(2-methoxyethyl)amino]-3-methylbenzonitrile
CID 61418646

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate (CID 82798516) is ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate is CCOC(=O)CN(CCOC)c1ccc(C#N)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate?
The InChIKey is CDCUIUBXSABCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-3-20-14(18)10-17(6-7-19-2)13-5-4-11(9-16)8-12(13)15/h4-5,8H,3,6-7,10H2,1-2H3.
What are the key properties of ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate?
ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate has a molecular weight of 341.21 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate is sourced from PubChem (CID 82798516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).