2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one

C25H28N2O3 — CID 16812839

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one
SMILESCC(Oc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)c1ccccc1
InChIInChI=1S/C25H28N2O3/c1-20(22-10-6-3-7-11-22)30-25-19-29-23(16-24(25)28)18-27-14-12-26(13-15-27)17-21-8-4-2-5-9-21/h2-11,16,19-20H,12-15,17-18H2,1H3
InChIKeyBYGUWIWTPMJGGR-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.10
Rot. Bonds7

About 2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one

2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one (PubChem CID 16812839) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one
PubChem CID16812839
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one
SMILESCC(Oc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)c1ccccc1
InChIInChI=1S/C25H28N2O3/c1-20(22-10-6-3-7-11-22)30-25-19-29-23(16-24(25)28)18-27-14-12-26(13-15-27)17-21-8-4-2-5-9-21/h2-11,16,19-20H,12-15,17-18H2,1H3
InChIKeyBYGUWIWTPMJGGR-UHFFFAOYSA-N
XLogP4.10
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one (CID 16812839) is 2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one is CC(Oc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)c1ccccc1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one?
The InChIKey is BYGUWIWTPMJGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-20(22-10-6-3-7-11-22)30-25-19-29-23(16-24(25)28)18-27-14-12-26(13-15-27)17-21-8-4-2-5-9-21/h2-11,16,19-20H,12-15,17-18H2,1H3.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one?
2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one has a molecular weight of 404.51 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-5-(1-phenylethoxy)pyran-4-one is sourced from PubChem (CID 16812839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).