6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one

C19H22N2O2 — CID 10804909

IUPAC6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CC(CN2CCN(c3ccccc3)CC2)Cc2occc21
InChIInChI=1S/C19H22N2O2/c22-18-12-15(13-19-17(18)6-11-23-19)14-20-7-9-21(10-8-20)16-4-2-1-3-5-16/h1-6,11,15H,7-10,12-14H2
InChIKeyWTEKLQYQDYLCLO-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.85
Rot. Bonds3

About 6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one

6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 10804909) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID10804909
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CC(CN2CCN(c3ccccc3)CC2)Cc2occc21
InChIInChI=1S/C19H22N2O2/c22-18-12-15(13-19-17(18)6-11-23-19)14-20-7-9-21(10-8-20)16-4-2-1-3-5-16/h1-6,11,15H,7-10,12-14H2
InChIKeyWTEKLQYQDYLCLO-UHFFFAOYSA-N
XLogP2.85
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 10804909) is 6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one is O=C1CC(CN2CCN(c3ccccc3)CC2)Cc2occc21.
What is the InChIKey of 6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is WTEKLQYQDYLCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-18-12-15(13-19-17(18)6-11-23-19)14-20-7-9-21(10-8-20)16-4-2-1-3-5-16/h1-6,11,15H,7-10,12-14H2.
What are the key properties of 6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 310.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-phenylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 10804909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).