2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone

C27H39NO3 — CID 147297827

IUPAC2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone
SMILESO=C(CC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)C1CCOC1
InChIInChI=1S/C27H39NO3/c29-26(23-11-16-30-19-23)18-21-6-4-20(5-7-21)8-13-28-14-9-22(10-15-28)24-2-1-3-27-25(24)12-17-31-27/h1-3,20-23H,4-19H2
InChIKeyCVLYFOWXDUXFQK-UHFFFAOYSA-N
MW425.61 g/mol
LogP4.99
Rot. Bonds7

About 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone

2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone (PubChem CID 147297827) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone
PubChem CID147297827
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone
SMILESO=C(CC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)C1CCOC1
InChIInChI=1S/C27H39NO3/c29-26(23-11-16-30-19-23)18-21-6-4-20(5-7-21)8-13-28-14-9-22(10-15-28)24-2-1-3-27-25(24)12-17-31-27/h1-3,20-23H,4-19H2
InChIKeyCVLYFOWXDUXFQK-UHFFFAOYSA-N
XLogP4.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone (CID 147297827) is 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone is O=C(CC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)C1CCOC1.
What is the InChIKey of 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone?
The InChIKey is CVLYFOWXDUXFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c29-26(23-11-16-30-19-23)18-21-6-4-20(5-7-21)8-13-28-14-9-22(10-15-28)24-2-1-3-27-25(24)12-17-31-27/h1-3,20-23H,4-19H2.
What are the key properties of 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone?
2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone has a molecular weight of 425.61 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 147297827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).