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

C20H22N2O5 — CID 57257960

IUPAC[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-2-benzofuran-1-carboxylate
SMILESCCOC(=O)CCN1CCC(OC(=O)c2occ3cc(C#N)ccc23)CC1
InChIInChI=1S/C20H22N2O5/c1-2-25-18(23)7-10-22-8-5-16(6-9-22)27-20(24)19-17-4-3-14(12-21)11-15(17)13-26-19/h3-4,11,13,16H,2,5-10H2,1H3
InChIKeyNGXJXHUNRBQLOZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.88
Rot. Bonds6

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

[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-2-benzofuran-1-carboxylate (PubChem CID 57257960) 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-2-benzofuran-1-carboxylate.

Molecular Properties

Compound Name[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-2-benzofuran-1-carboxylate
PubChem CID57257960
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-2-benzofuran-1-carboxylate
SMILESCCOC(=O)CCN1CCC(OC(=O)c2occ3cc(C#N)ccc23)CC1
InChIInChI=1S/C20H22N2O5/c1-2-25-18(23)7-10-22-8-5-16(6-9-22)27-20(24)19-17-4-3-14(12-21)11-15(17)13-26-19/h3-4,11,13,16H,2,5-10H2,1H3
InChIKeyNGXJXHUNRBQLOZ-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-2-benzofuran-1-carboxylate?
The IUPAC name of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-2-benzofuran-1-carboxylate (CID 57257960) is [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-2-benzofuran-1-carboxylate.
What is the SMILES notation for [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-2-benzofuran-1-carboxylate?
The canonical SMILES for [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-2-benzofuran-1-carboxylate is CCOC(=O)CCN1CCC(OC(=O)c2occ3cc(C#N)ccc23)CC1.
What is the InChIKey of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-2-benzofuran-1-carboxylate?
The InChIKey is NGXJXHUNRBQLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-25-18(23)7-10-22-8-5-16(6-9-22)27-20(24)19-17-4-3-14(12-21)11-15(17)13-26-19/h3-4,11,13,16H,2,5-10H2,1H3.
What are the key properties of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-2-benzofuran-1-carboxylate?
[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl] 5-cyano-2-benzofuran-1-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-2-benzofuran-1-carboxylate is sourced from PubChem (CID 57257960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).