N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide

C29H28N2O5 — CID 26334405

IUPACN-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)Nc4ccc5c(c4)OCO5)cc3c2)CC1
InChIInChI=1S/C29H28N2O5/c1-19-4-2-3-5-20(19)17-31-12-10-29(33,11-13-31)22-6-8-24-21(14-22)15-27(36-24)28(32)30-23-7-9-25-26(16-23)35-18-34-25/h2-9,14-16,33H,10-13,17-18H2,1H3,(H,30,32)
InChIKeyITUIPCDCGHXSQY-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.21
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide (PubChem CID 26334405) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
PubChem CID26334405
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)Nc4ccc5c(c4)OCO5)cc3c2)CC1
InChIInChI=1S/C29H28N2O5/c1-19-4-2-3-5-20(19)17-31-12-10-29(33,11-13-31)22-6-8-24-21(14-22)15-27(36-24)28(32)30-23-7-9-25-26(16-23)35-18-34-25/h2-9,14-16,33H,10-13,17-18H2,1H3,(H,30,32)
InChIKeyITUIPCDCGHXSQY-UHFFFAOYSA-N
XLogP5.21
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[1-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
CID 42439073
N-(4-chlorophenyl)-5-[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 30956846
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 2649687
N-[2-(2-fluorophenyl)ethyl]-5-[1-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
CID 42318748
1-N'-(1,3-benzodioxol-5-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975024
5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 26352465
N-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetamide
CID 16668097
3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone
CID 42542289
N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794451
1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one
CID 143401022
N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982029
[5-[4-hydroxy-1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-thiomorpholin-4-ylmethanone
CID 26340692

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide (CID 26334405) is N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide is Cc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)Nc4ccc5c(c4)OCO5)cc3c2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide?
The InChIKey is ITUIPCDCGHXSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-19-4-2-3-5-20(19)17-31-12-10-29(33,11-13-31)22-6-8-24-21(14-22)15-27(36-24)28(32)30-23-7-9-25-26(16-23)35-18-34-25/h2-9,14-16,33H,10-13,17-18H2,1H3,(H,30,32).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide has a molecular weight of 484.55 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26334405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).