3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one

C21H22N2O2 — CID 785789

IUPAC3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one
SMILESO=c1c(CN2CCN(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
InChIKeyNXKAXFXPOZEBIR-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.11
Rot. Bonds4

About 3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one

3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one (PubChem CID 785789) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one
PubChem CID785789
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one
SMILESO=c1c(CN2CCN(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
InChIKeyNXKAXFXPOZEBIR-UHFFFAOYSA-N
XLogP3.11
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one?
The IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one (CID 785789) is 3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one?
The canonical SMILES for 3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one is O=c1c(CN2CCN(Cc3ccccc3)CC2)coc2ccccc12.
What is the InChIKey of 3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one?
The InChIKey is NXKAXFXPOZEBIR-UHFFFAOYSA-N. 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.
What are the key properties of 3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one?
3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one has a molecular weight of 334.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperazin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 785789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).