2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one

C21H24N2O3 — CID 4910502

IUPAC2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2c1C(=O)CCC2
InChIInChI=1S/C21H24N2O3/c1-15-19-17(24)8-5-9-18(19)26-20(15)21(25)23-12-10-22(11-13-23)14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3
InChIKeyXWDFKBNKXAAAMT-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.07
Rot. Bonds3

About 2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one

2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 4910502) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID4910502
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2c1C(=O)CCC2
InChIInChI=1S/C21H24N2O3/c1-15-19-17(24)8-5-9-18(19)26-20(15)21(25)23-12-10-22(11-13-23)14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3
InChIKeyXWDFKBNKXAAAMT-UHFFFAOYSA-N
XLogP3.07
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 4910502) is 2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one is Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2c1C(=O)CCC2.
What is the InChIKey of 2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is XWDFKBNKXAAAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-19-17(24)8-5-9-18(19)26-20(15)21(25)23-12-10-22(11-13-23)14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3.
What are the key properties of 2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 352.43 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 4910502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).