1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one

C20H27NO3 — CID 113096170

IUPAC1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(Cc2c3c(cc4c2OCC4)OCC3)CC1
InChIInChI=1S/C20H27NO3/c1-2-3-19(22)21-8-4-14(5-9-21)12-17-16-7-11-23-18(16)13-15-6-10-24-20(15)17/h13-14H,2-12H2,1H3
InChIKeyQAWIYMHZRSMMJG-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.14
Rot. Bonds4

About 1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one

1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one (PubChem CID 113096170) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one
PubChem CID113096170
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(Cc2c3c(cc4c2OCC4)OCC3)CC1
InChIInChI=1S/C20H27NO3/c1-2-3-19(22)21-8-4-14(5-9-21)12-17-16-7-11-23-18(16)13-15-6-10-24-20(15)17/h13-14H,2-12H2,1H3
InChIKeyQAWIYMHZRSMMJG-UHFFFAOYSA-N
XLogP3.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one (CID 113096170) is 1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(Cc2c3c(cc4c2OCC4)OCC3)CC1.
What is the InChIKey of 1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one?
The InChIKey is QAWIYMHZRSMMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-2-3-19(22)21-8-4-14(5-9-21)12-17-16-7-11-23-18(16)13-15-6-10-24-20(15)17/h13-14H,2-12H2,1H3.
What are the key properties of 1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one?
1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one has a molecular weight of 329.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 113096170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).