5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide

C22H24N2O4 — CID 122644519

IUPAC5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C22H24N2O4/c1-23-22(27)20-19-16(13-24-11-3-2-4-12-24)17(26)9-10-18(19)28-21(20)14-5-7-15(25)8-6-14/h5-10,25-26H,2-4,11-13H2,1H3,(H,23,27)
InChIKeyPQGCMFVNJWTUFH-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.86
Rot. Bonds4

About 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide

5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide (PubChem CID 122644519) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
PubChem CID122644519
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C22H24N2O4/c1-23-22(27)20-19-16(13-24-11-3-2-4-12-24)17(26)9-10-18(19)28-21(20)14-5-7-15(25)8-6-14/h5-10,25-26H,2-4,11-13H2,1H3,(H,23,27)
InChIKeyPQGCMFVNJWTUFH-UHFFFAOYSA-N
XLogP3.86
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide (CID 122644519) is 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCCC3)c12.
What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide?
The InChIKey is PQGCMFVNJWTUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-23-22(27)20-19-16(13-24-11-3-2-4-12-24)17(26)9-10-18(19)28-21(20)14-5-7-15(25)8-6-14/h5-10,25-26H,2-4,11-13H2,1H3,(H,23,27).
What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide?
5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122644519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).