2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one

C26H30N2O3 — CID 7292981

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one
SMILESCc1ccc(C)c(COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)c1
InChIInChI=1S/C26H30N2O3/c1-20-8-9-21(2)23(14-20)18-31-26-19-30-24(15-25(26)29)17-28-12-10-27(11-13-28)16-22-6-4-3-5-7-22/h3-9,14-15,19H,10-13,16-18H2,1-2H3
InChIKeyIZQJZUVGBREUEP-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.15
Rot. Bonds7

About 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one

2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one (PubChem CID 7292981) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one
PubChem CID7292981
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one
SMILESCc1ccc(C)c(COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)c1
InChIInChI=1S/C26H30N2O3/c1-20-8-9-21(2)23(14-20)18-31-26-19-30-24(15-25(26)29)17-28-12-10-27(11-13-28)16-22-6-4-3-5-7-22/h3-9,14-15,19H,10-13,16-18H2,1-2H3
InChIKeyIZQJZUVGBREUEP-UHFFFAOYSA-N
XLogP4.15
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.15
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-[(2,5-dimethylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one (CID 7292981) is 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one is Cc1ccc(C)c(COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)c1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one?
The InChIKey is IZQJZUVGBREUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-20-8-9-21(2)23(14-20)18-31-26-19-30-24(15-25(26)29)17-28-12-10-27(11-13-28)16-22-6-4-3-5-7-22/h3-9,14-15,19H,10-13,16-18H2,1-2H3.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one?
2-[(4-benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one has a molecular weight of 418.54 g/mol, XLogP of 4.15, 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-[(2,5-dimethylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 7292981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).