[5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone

C29H36N2O5 — CID 26349534

IUPAC[5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
SMILESCCOc1cc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCCCC5)cc4c3)CC2)ccc1OC
InChIInChI=1S/C29H36N2O5/c1-3-35-26-17-21(7-9-25(26)34-2)20-30-15-11-29(33,12-16-30)23-8-10-24-22(18-23)19-27(36-24)28(32)31-13-5-4-6-14-31/h7-10,17-19,33H,3-6,11-16,20H2,1-2H3
InChIKeyQQPVUVRKKYEDIE-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.95
Rot. Bonds7

About [5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone

[5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone (PubChem CID 26349534) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is [5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
PubChem CID26349534
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name[5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
SMILESCCOc1cc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCCCC5)cc4c3)CC2)ccc1OC
InChIInChI=1S/C29H36N2O5/c1-3-35-26-17-21(7-9-25(26)34-2)20-30-15-11-29(33,12-16-30)23-8-10-24-22(18-23)19-27(36-24)28(32)31-13-5-4-6-14-31/h7-10,17-19,33H,3-6,11-16,20H2,1-2H3
InChIKeyQQPVUVRKKYEDIE-UHFFFAOYSA-N
XLogP4.95
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 26398787
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-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45185458
1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378120
[6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 126466560
(5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9474957
5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 26276829
(5-bromo-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46438689
5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 26341603
N-(4-chlorophenyl)-5-[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 30956846
[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-methylpropyl)piperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 26340936

Frequently Asked Questions

What is the IUPAC name of [5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone (CID 26349534) is [5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone is CCOc1cc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCCCC5)cc4c3)CC2)ccc1OC.
What is the InChIKey of [5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The InChIKey is QQPVUVRKKYEDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-3-35-26-17-21(7-9-25(26)34-2)20-30-15-11-29(33,12-16-30)23-8-10-24-22(18-23)19-27(36-24)28(32)31-13-5-4-6-14-31/h7-10,17-19,33H,3-6,11-16,20H2,1-2H3.
What are the key properties of [5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
[5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone has a molecular weight of 492.62 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 26349534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).