7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one

C22H24N2O2 — CID 18086300

IUPAC7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCN(c4ccccc4C)CC3)cc(=O)oc2c1
InChIInChI=1S/C22H24N2O2/c1-16-7-8-19-18(14-22(25)26-21(19)13-16)15-23-9-11-24(12-10-23)20-6-4-3-5-17(20)2/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyOAQFZIHBSVVBML-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.73
Rot. Bonds3

About 7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one

7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 18086300) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID18086300
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCN(c4ccccc4C)CC3)cc(=O)oc2c1
InChIInChI=1S/C22H24N2O2/c1-16-7-8-19-18(14-22(25)26-21(19)13-16)15-23-9-11-24(12-10-23)20-6-4-3-5-17(20)2/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyOAQFZIHBSVVBML-UHFFFAOYSA-N
XLogP3.73
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
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 7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one (CID 18086300) is 7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one is Cc1ccc2c(CN3CCN(c4ccccc4C)CC3)cc(=O)oc2c1.
What is the InChIKey of 7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is OAQFZIHBSVVBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-16-7-8-19-18(14-22(25)26-21(19)13-16)15-23-9-11-24(12-10-23)20-6-4-3-5-17(20)2/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of 7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 348.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 18086300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).