methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate

C14H17BrN2O3 — CID 82797207

IUPACmethyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate
SMILESCOCCN(CCC(=O)OC)c1ccc(C#N)cc1Br
InChIInChI=1S/C14H17BrN2O3/c1-19-8-7-17(6-5-14(18)20-2)13-4-3-11(10-16)9-12(13)15/h3-4,9H,5-8H2,1-2H3
InChIKeyQKSKUSXZJUJMEE-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.34
Rot. Bonds7

About methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate

methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate (PubChem CID 82797207) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate
PubChem CID82797207
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Namemethyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate
SMILESCOCCN(CCC(=O)OC)c1ccc(C#N)cc1Br
InChIInChI=1S/C14H17BrN2O3/c1-19-8-7-17(6-5-14(18)20-2)13-4-3-11(10-16)9-12(13)15/h3-4,9H,5-8H2,1-2H3
InChIKeyQKSKUSXZJUJMEE-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-ethylanilino)propanoate
CID 82801369
ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate
CID 82798516
methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 82796975
4-[bis(2-methoxyethyl)amino]-3-methylbenzonitrile
CID 61418646
3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82948890
methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate
CID 115534536
3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 82796865
methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate
CID 114891984
2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide
CID 82797275
methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate
CID 115538096
methyl 3-[3-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate
CID 114882615
methyl 3-[(3-cyanopyrazin-2-yl)-(2-methoxyethyl)amino]propanoate
CID 113330474

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate?
The IUPAC name of methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate (CID 82797207) is methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate.
What is the SMILES notation for methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate?
The canonical SMILES for methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate is COCCN(CCC(=O)OC)c1ccc(C#N)cc1Br.
What is the InChIKey of methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate?
The InChIKey is QKSKUSXZJUJMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-19-8-7-17(6-5-14(18)20-2)13-4-3-11(10-16)9-12(13)15/h3-4,9H,5-8H2,1-2H3.
What are the key properties of methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate?
methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate 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 methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate is sourced from PubChem (CID 82797207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).