4-[(4-benzylpiperazin-1-yl)methyl]-7-methylchromen-2-one

C22H24N2O2 — CID 944284

IUPAC4-[(4-benzylpiperazin-1-yl)methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C22H24N2O2/c1-17-7-8-20-19(14-22(25)26-21(20)13-17)16-24-11-9-23(10-12-24)15-18-5-3-2-4-6-18/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyCWOTYDZTMYXDCE-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.42
Rot. Bonds4

About 4-[(4-benzylpiperazin-1-yl)methyl]-7-methylchromen-2-one

4-[(4-benzylpiperazin-1-yl)methyl]-7-methylchromen-2-one (PubChem CID 944284) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)methyl]-7-methylchromen-2-one
PubChem CID944284
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name4-[(4-benzylpiperazin-1-yl)methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C22H24N2O2/c1-17-7-8-20-19(14-22(25)26-21(20)13-17)16-24-11-9-23(10-12-24)15-18-5-3-2-4-6-18/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyCWOTYDZTMYXDCE-UHFFFAOYSA-N
XLogP3.42
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.42
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-methylchromen-2-one?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-7-methylchromen-2-one (CID 944284) is 4-[(4-benzylpiperazin-1-yl)methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)methyl]-7-methylchromen-2-one is Cc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)methyl]-7-methylchromen-2-one?
The InChIKey is CWOTYDZTMYXDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-17-7-8-20-19(14-22(25)26-21(20)13-17)16-24-11-9-23(10-12-24)15-18-5-3-2-4-6-18/h2-8,13-14H,9-12,15-16H2,1H3.
What are the key properties of 4-[(4-benzylpiperazin-1-yl)methyl]-7-methylchromen-2-one?
4-[(4-benzylpiperazin-1-yl)methyl]-7-methylchromen-2-one has a molecular weight of 348.45 g/mol, XLogP of 3.42, 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-methylchromen-2-one is sourced from PubChem (CID 944284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).