6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one

C21H22N2O2 — CID 10782946

IUPAC6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccc(N2CCN(Cc3ccc4oc(=O)ccc4c3)CC2)cc1
InChIInChI=1S/C21H22N2O2/c1-16-2-6-19(7-3-16)23-12-10-22(11-13-23)15-17-4-8-20-18(14-17)5-9-21(24)25-20/h2-9,14H,10-13,15H2,1H3
InChIKeyKHKRYGLBDNZDKR-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.42
Rot. Bonds3

About 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one

6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 10782946) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID10782946
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccc(N2CCN(Cc3ccc4oc(=O)ccc4c3)CC2)cc1
InChIInChI=1S/C21H22N2O2/c1-16-2-6-19(7-3-16)23-12-10-22(11-13-23)15-17-4-8-20-18(14-17)5-9-21(24)25-20/h2-9,14H,10-13,15H2,1H3
InChIKeyKHKRYGLBDNZDKR-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': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-7-diethylaminocoumarin
CID 7050
7-Diethylaminocoumarin
CID 88598
LD 490
CID 94022
2,3,6,7-tetrahydro-9-methyl-1H,5H,11H-(1)benzopyrano(6,7,8-ij)quinolizin-11-one
CID 94517
4-Methyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-chromen-2-one
CID 10317514
Coumarin 480 D dye content 99
CID 831331
7-[3-(4-Phenyl-piperazin-1-yl)-propoxy]-chromen-2-one
CID 9976024
3-(4-phenylpiperazine-1-carbonyl)-2H-chromen-2-one
CID 709819
6-Methyl-4-(4-o-tolylpiperazin-1-yl)coumarin
CID 44561860
3-Methyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-chromen-2-one
CID 10384998
4-{[ethyl(phenyl)amino]methyl}-7-methyl-2H-chromen-2-one
CID 6462220
7-(Diethylamino)-4-methyl-3-(morpholinomethyl)-2H-chromen-2-one
CID 648121

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one (CID 10782946) is 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one is Cc1ccc(N2CCN(Cc3ccc4oc(=O)ccc4c3)CC2)cc1.
What is the InChIKey of 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is KHKRYGLBDNZDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-16-2-6-19(7-3-16)23-12-10-22(11-13-23)15-17-4-8-20-18(14-17)5-9-21(24)25-20/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
6-[[4-(4-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 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 10782946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).