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

C14H17ClN2O3 — CID 115534536

IUPACmethyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate
SMILESCOCCN(CCC(=O)OC)c1cccc(Cl)c1C#N
InChIInChI=1S/C14H17ClN2O3/c1-19-9-8-17(7-6-14(18)20-2)13-5-3-4-12(15)11(13)10-16/h3-5H,6-9H2,1-2H3
InChIKeyXLHCHSSBTBAWEW-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.23
Rot. Bonds7

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

methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate (PubChem CID 115534536) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate
PubChem CID115534536
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Namemethyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate
SMILESCOCCN(CCC(=O)OC)c1cccc(Cl)c1C#N
InChIInChI=1S/C14H17ClN2O3/c1-19-9-8-17(7-6-14(18)20-2)13-5-3-4-12(15)11(13)10-16/h3-5H,6-9H2,1-2H3
InChIKeyXLHCHSSBTBAWEW-UHFFFAOYSA-N
XLogP2.23
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3-chloro-2-pyridinyl)-(2-methoxyethyl)amino]propanoate
CID 113331207
methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate
CID 82797207
3-chloro-N,N-bis(2-methoxyethyl)-2-(methylaminomethyl)aniline
CID 61418447
3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile
CID 55173059
2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile
CID 62497864
methyl 3-[3-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate
CID 114882615
3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide
CID 106915465
methyl 3-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methoxyethyl)amino]propanoate
CID 115534528
2-(3-chloro-2-cyano-N-ethylanilino)acetamide
CID 103102393
methyl 3-[(3-cyanopyrazin-2-yl)-(2-methoxyethyl)amino]propanoate
CID 113330474
2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile
CID 113467758
2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide
CID 62495381

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate?
The IUPAC name of methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate (CID 115534536) is methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate.
What is the SMILES notation for methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate?
The canonical SMILES for methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate is COCCN(CCC(=O)OC)c1cccc(Cl)c1C#N.
What is the InChIKey of methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate?
The InChIKey is XLHCHSSBTBAWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-19-9-8-17(7-6-14(18)20-2)13-5-3-4-12(15)11(13)10-16/h3-5H,6-9H2,1-2H3.
What are the key properties of methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate?
methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate has a molecular weight of 296.75 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate is sourced from PubChem (CID 115534536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).