5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide

C28H34N2O4 — CID 42349458

IUPAC5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c(C)c1
InChIInChI=1S/C28H34N2O4/c1-19-5-6-21(20(2)14-19)18-30-11-9-28(32,10-12-30)23-7-8-25-22(15-23)16-26(34-25)27(31)29-17-24-4-3-13-33-24/h5-8,14-16,24,32H,3-4,9-13,17-18H2,1-2H3,(H,29,31)/t24-/m0/s1
InChIKeySTUZALTWQMCGLG-DEOSSOPVSA-N
MW462.59 g/mol
LogP4.44
Rot. Bonds6

About 5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide

5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 42349458) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
PubChem CID42349458
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c(C)c1
InChIInChI=1S/C28H34N2O4/c1-19-5-6-21(20(2)14-19)18-30-11-9-28(32,10-12-30)23-7-8-25-22(15-23)16-26(34-25)27(31)29-17-24-4-3-13-33-24/h5-8,14-16,24,32H,3-4,9-13,17-18H2,1-2H3,(H,29,31)/t24-/m0/s1
InChIKeySTUZALTWQMCGLG-DEOSSOPVSA-N
XLogP4.44
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 26318628
5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 26339834
5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 45200461
5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 42418125
5-[4-hydroxy-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 42538079
5-chloro-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 19240931
2-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 56922703
5-ethyl-N-(oxolan-2-ylmethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 46983992
(2S)-N-[[(2R)-8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide
CID 42372453
2-methyl-5-(morpholin-4-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 70846212
2-[[2-(2,4-dimethylphenyl)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 133200000

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide (CID 42349458) is 5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide is Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c(C)c1.
What is the InChIKey of 5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is STUZALTWQMCGLG-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-19-5-6-21(20(2)14-19)18-30-11-9-28(32,10-12-30)23-7-8-25-22(15-23)16-26(34-25)27(31)29-17-24-4-3-13-33-24/h5-8,14-16,24,32H,3-4,9-13,17-18H2,1-2H3,(H,29,31)/t24-/m0/s1.
What are the key properties of 5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42349458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).