[5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone

C29H34N2O4 — CID 26398787

IUPAC[5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
SMILESC=CCOc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)N4CCCCC4)cc3c2)CC1
InChIInChI=1S/C29H34N2O4/c1-2-18-34-25-9-5-4-8-22(25)21-30-16-12-29(33,13-17-30)24-10-11-26-23(19-24)20-27(35-26)28(32)31-14-6-3-7-15-31/h2,4-5,8-11,19-20,33H,1,3,6-7,12-18,21H2
InChIKeyDRKCWYBJHBYZQS-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.11
Rot. Bonds7

About [5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone

[5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone (PubChem CID 26398787) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is [5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
PubChem CID26398787
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name[5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
SMILESC=CCOc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)N4CCCCC4)cc3c2)CC1
InChIInChI=1S/C29H34N2O4/c1-2-18-34-25-9-5-4-8-22(25)21-30-16-12-29(33,13-17-30)24-10-11-26-23(19-24)20-27(35-26)28(32)31-14-6-3-7-15-31/h2,4-5,8-11,19-20,33H,1,3,6-7,12-18,21H2
InChIKeyDRKCWYBJHBYZQS-UHFFFAOYSA-N
XLogP5.11
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone
CID 42542289
[5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 26349534
furan-2-yl-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone
CID 3861557
[5-[4-hydroxy-1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-thiomorpholin-4-ylmethanone
CID 26340692
[5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45185458
5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 26318628
5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 26340936
5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 26341603
N-(1,3-benzodioxol-5-yl)-5-[1-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
CID 42439073
N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 26334405
N-[2-(2-fluorophenyl)ethyl]-5-[1-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
CID 42318748
(5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403394

Frequently Asked Questions

What is the IUPAC name of [5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone (CID 26398787) is [5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone is C=CCOc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)N4CCCCC4)cc3c2)CC1.
What is the InChIKey of [5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The InChIKey is DRKCWYBJHBYZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-2-18-34-25-9-5-4-8-22(25)21-30-16-12-29(33,13-17-30)24-10-11-26-23(19-24)20-27(35-26)28(32)31-14-6-3-7-15-31/h2,4-5,8-11,19-20,33H,1,3,6-7,12-18,21H2.
What are the key properties of [5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
[5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone has a molecular weight of 474.60 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 26398787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).