[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone

C21H22N2O3 — CID 1124485

IUPAC[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone
SMILESCN1CCN(Cc2c(O)ccc3occ(C(=O)c4ccccc4)c23)CC1
InChIInChI=1S/C21H22N2O3/c1-22-9-11-23(12-10-22)13-16-18(24)7-8-19-20(16)17(14-26-19)21(25)15-5-3-2-4-6-15/h2-8,14,24H,9-13H2,1H3
InChIKeyXSWLFKQKZHGNDU-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.12
Rot. Bonds4

About [5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone

[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone (PubChem CID 1124485) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone
PubChem CID1124485
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone
SMILESCN1CCN(Cc2c(O)ccc3occ(C(=O)c4ccccc4)c23)CC1
InChIInChI=1S/C21H22N2O3/c1-22-9-11-23(12-10-22)13-16-18(24)7-8-19-20(16)17(14-26-19)21(25)15-5-3-2-4-6-15/h2-8,14,24H,9-13H2,1H3
InChIKeyXSWLFKQKZHGNDU-UHFFFAOYSA-N
XLogP3.12
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
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-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone?
The IUPAC name of [5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone (CID 1124485) is [5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone.
What is the SMILES notation for [5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone?
The canonical SMILES for [5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone is CN1CCN(Cc2c(O)ccc3occ(C(=O)c4ccccc4)c23)CC1.
What is the InChIKey of [5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone?
The InChIKey is XSWLFKQKZHGNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-22-9-11-23(12-10-22)13-16-18(24)7-8-19-20(16)17(14-26-19)21(25)15-5-3-2-4-6-15/h2-8,14,24H,9-13H2,1H3.
What are the key properties of [5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone?
[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone has a molecular weight of 350.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-phenylmethanone is sourced from PubChem (CID 1124485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).