3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one

C21H24N2O2+2 — CID 7367107

IUPAC3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
SMILESO=c1c(C[NH+]2CC[NH+](Cc3ccccc3)CC2)coc2ccccc12
InChIInChI=1S/C21H22N2O2/c24-21-18(16-25-20-9-5-4-8-19(20)21)15-23-12-10-22(11-13-23)14-17-6-2-1-3-7-17/h1-9,16H,10-15H2/p+2
InChIKeyNXKAXFXPOZEBIR-UHFFFAOYSA-P
MW336.44 g/mol
LogP0.28
Rot. Bonds4

About 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one

3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one (PubChem CID 7367107) has the molecular formula C21H24N2O2+2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
PubChem CID7367107
Molecular FormulaC21H24N2O2+2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
SMILESO=c1c(C[NH+]2CC[NH+](Cc3ccccc3)CC2)coc2ccccc12
InChIInChI=1S/C21H22N2O2/c24-21-18(16-25-20-9-5-4-8-19(20)21)15-23-12-10-22(11-13-23)14-17-6-2-1-3-7-17/h1-9,16H,10-15H2/p+2
InChIKeyNXKAXFXPOZEBIR-UHFFFAOYSA-P
XLogP0.28
TPSA39.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one
CID 7047564
ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7378003
3-(2-aminoethyl)chromen-4-one
CID 55212083
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
CID 6922522
benzene;3-hydroxychromen-4-one
CID 175480795
3-[(pyridin-4-ylmethyldiazenyl)methyl]chromen-4-one
CID 90976504
3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one
CID 46986789
N-benzyl-2-(4-benzylpiperazine-1,4-diium-1-yl)acetamide
CID 8902621
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one
CID 2002584
CID 143974471
CID 143974471
2-(1-benzofuran-3-yl)-N-benzyl-N-methylacetamide
CID 110851126
3-[(4-bromophenoxy)methyl]chromen-4-one
CID 166068093

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one?
The IUPAC name of 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one (CID 7367107) is 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one?
The canonical SMILES for 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one is O=c1c(C[NH+]2CC[NH+](Cc3ccccc3)CC2)coc2ccccc12.
What is the InChIKey of 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one?
The InChIKey is NXKAXFXPOZEBIR-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H22N2O2/c24-21-18(16-25-20-9-5-4-8-19(20)21)15-23-12-10-22(11-13-23)14-17-6-2-1-3-7-17/h1-9,16H,10-15H2/p+2.
What are the key properties of 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one?
3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one has a molecular weight of 336.44 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 7367107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).