4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one

C23H26N2O2 — CID 2114519

IUPAC4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C23H26N2O2/c1-17-8-9-21-20(14-22(26)27-23(21)18(17)2)16-25-12-10-24(11-13-25)15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyPZYPIHZOVTVBPU-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.73
Rot. Bonds4

About 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one

4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one (PubChem CID 2114519) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
PubChem CID2114519
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C23H26N2O2/c1-17-8-9-21-20(14-22(26)27-23(21)18(17)2)16-25-12-10-24(11-13-25)15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyPZYPIHZOVTVBPU-UHFFFAOYSA-N
XLogP3.73
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one (CID 2114519) is 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1C.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one?
The InChIKey is PZYPIHZOVTVBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-17-8-9-21-20(14-22(26)27-23(21)18(17)2)16-25-12-10-24(11-13-25)15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one?
4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one has a molecular weight of 362.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 2114519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).