[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate

C20H22N2O5 — CID 18919426

IUPAC[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate
SMILESCCOC(=O)CCN1CCC(OC(=O)c2cc3cc(C#N)ccc3o2)CC1
InChIInChI=1S/C20H22N2O5/c1-2-25-19(23)7-10-22-8-5-16(6-9-22)26-20(24)18-12-15-11-14(13-21)3-4-17(15)27-18/h3-4,11-12,16H,2,5-10H2,1H3
InChIKeyWGINPBKVQLWJDJ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.88
Rot. Bonds6

About [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate

[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate (PubChem CID 18919426) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate
PubChem CID18919426
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate
SMILESCCOC(=O)CCN1CCC(OC(=O)c2cc3cc(C#N)ccc3o2)CC1
InChIInChI=1S/C20H22N2O5/c1-2-25-19(23)7-10-22-8-5-16(6-9-22)26-20(24)18-12-15-11-14(13-21)3-4-17(15)27-18/h3-4,11-12,16H,2,5-10H2,1H3
InChIKeyWGINPBKVQLWJDJ-UHFFFAOYSA-N
XLogP2.88
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate?
The IUPAC name of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate (CID 18919426) is [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate is CCOC(=O)CCN1CCC(OC(=O)c2cc3cc(C#N)ccc3o2)CC1.
What is the InChIKey of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate?
The InChIKey is WGINPBKVQLWJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-25-19(23)7-10-22-8-5-16(6-9-22)26-20(24)18-12-15-11-14(13-21)3-4-17(15)27-18/h3-4,11-12,16H,2,5-10H2,1H3.
What are the key properties of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate?
[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18919426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).