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

C21H22N2O2 — CID 10854185

IUPAC7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccccc1N1CCN(Cc2ccc3ccc(=O)oc3c2)CC1
InChIInChI=1S/C21H22N2O2/c1-16-4-2-3-5-19(16)23-12-10-22(11-13-23)15-17-6-7-18-8-9-21(24)25-20(18)14-17/h2-9,14H,10-13,15H2,1H3
InChIKeyHAHZZHFQXCHIHM-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.42
Rot. Bonds3

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

7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 10854185) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID10854185
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccccc1N1CCN(Cc2ccc3ccc(=O)oc3c2)CC1
InChIInChI=1S/C21H22N2O2/c1-16-4-2-3-5-19(16)23-12-10-22(11-13-23)15-17-6-7-18-8-9-21(24)25-20(18)14-17/h2-9,14H,10-13,15H2,1H3
InChIKeyHAHZZHFQXCHIHM-UHFFFAOYSA-N
XLogP3.42
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
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 7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one (CID 10854185) is 7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one is Cc1ccccc1N1CCN(Cc2ccc3ccc(=O)oc3c2)CC1.
What is the InChIKey of 7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is HAHZZHFQXCHIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-16-4-2-3-5-19(16)23-12-10-22(11-13-23)15-17-6-7-18-8-9-21(24)25-20(18)14-17/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 334.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 10854185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).