1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol

C22H27NO3 — CID 22628404

IUPAC1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol
SMILESCC(c1ccccc1)C1(O)CCN(CC2Cc3cc(O)ccc3O2)CC1
InChIInChI=1S/C22H27NO3/c1-16(17-5-3-2-4-6-17)22(25)9-11-23(12-10-22)15-20-14-18-13-19(24)7-8-21(18)26-20/h2-8,13,16,20,24-25H,9-12,14-15H2,1H3
InChIKeyYXCYHHGNZMKWLA-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.33
Rot. Bonds4

About 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol

1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol (PubChem CID 22628404) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol
PubChem CID22628404
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol
SMILESCC(c1ccccc1)C1(O)CCN(CC2Cc3cc(O)ccc3O2)CC1
InChIInChI=1S/C22H27NO3/c1-16(17-5-3-2-4-6-17)22(25)9-11-23(12-10-22)15-20-14-18-13-19(24)7-8-21(18)26-20/h2-8,13,16,20,24-25H,9-12,14-15H2,1H3
InChIKeyYXCYHHGNZMKWLA-UHFFFAOYSA-N
XLogP3.33
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol?
The IUPAC name of 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol (CID 22628404) is 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol.
What is the SMILES notation for 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol?
The canonical SMILES for 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol is CC(c1ccccc1)C1(O)CCN(CC2Cc3cc(O)ccc3O2)CC1.
What is the InChIKey of 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol?
The InChIKey is YXCYHHGNZMKWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-16(17-5-3-2-4-6-17)22(25)9-11-23(12-10-22)15-20-14-18-13-19(24)7-8-21(18)26-20/h2-8,13,16,20,24-25H,9-12,14-15H2,1H3.
What are the key properties of 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol?
1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol has a molecular weight of 353.46 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(1-phenylethyl)piperidin-4-ol is sourced from PubChem (CID 22628404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).