ethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate

C20H20ClN3O4 — CID 2817004

IUPACethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O4/c1-4-27-19(26)11-24(16-7-5-15(21)6-8-16)18(25)12-28-20-17(10-22)13(2)9-14(3)23-20/h5-9H,4,11-12H2,1-3H3
InChIKeyAJWOCAOWQZZKKT-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.20
Rot. Bonds7

About ethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate

ethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate (PubChem CID 2817004) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is ethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate
PubChem CID2817004
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Nameethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O4/c1-4-27-19(26)11-24(16-7-5-15(21)6-8-16)18(25)12-28-20-17(10-22)13(2)9-14(3)23-20/h5-9H,4,11-12H2,1-3H3
InChIKeyAJWOCAOWQZZKKT-UHFFFAOYSA-N
XLogP3.20
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate?
The IUPAC name of ethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate (CID 2817004) is ethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate?
The canonical SMILES for ethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate is CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate?
The InChIKey is AJWOCAOWQZZKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-4-27-19(26)11-24(16-7-5-15(21)6-8-16)18(25)12-28-20-17(10-22)13(2)9-14(3)23-20/h5-9H,4,11-12H2,1-3H3.
What are the key properties of ethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate?
ethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate has a molecular weight of 401.85 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino)acetate is sourced from PubChem (CID 2817004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).