5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide

C29H31N3O3 — CID 26352465

IUPAC5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5ccccn5)cc4c3)CC2)cc1
InChIInChI=1S/C29H31N3O3/c1-2-21-6-8-22(9-7-21)20-32-15-12-29(34,13-16-32)24-10-11-26-23(17-24)18-27(35-26)28(33)31-19-25-5-3-4-14-30-25/h3-11,14,17-18,34H,2,12-13,15-16,19-20H2,1H3,(H,31,33)
InChIKeyCYNYFOWJDOLFCP-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.80
Rot. Bonds7

About 5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide

5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 26352465) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID26352465
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5ccccn5)cc4c3)CC2)cc1
InChIInChI=1S/C29H31N3O3/c1-2-21-6-8-22(9-7-21)20-32-15-12-29(34,13-16-32)24-10-11-26-23(17-24)18-27(35-26)28(33)31-19-25-5-3-4-14-30-25/h3-11,14,17-18,34H,2,12-13,15-16,19-20H2,1H3,(H,31,33)
InChIKeyCYNYFOWJDOLFCP-UHFFFAOYSA-N
XLogP4.80
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide
CID 42485211
5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 26361186
5-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 42473090
N-[2-(2-fluorophenyl)ethyl]-5-[1-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
CID 42318748
N-(1,3-benzodioxol-5-ylmethyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 25292202
5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 26350873
4-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46055500
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
N-(4-chlorophenyl)-5-[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 30956846
4-(4-benzylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 109212679
5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 26339834

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide (CID 26352465) is 5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide is CCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5ccccn5)cc4c3)CC2)cc1.
What is the InChIKey of 5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is CYNYFOWJDOLFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-2-21-6-8-22(9-7-21)20-32-15-12-29(34,13-16-32)24-10-11-26-23(17-24)18-27(35-26)28(33)31-19-25-5-3-4-14-30-25/h3-11,14,17-18,34H,2,12-13,15-16,19-20H2,1H3,(H,31,33).
What are the key properties of 5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide?
5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26352465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).