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

C17H22N2O2 — CID 65460392

IUPAC4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN3CCNCC3(C)C)cc(=O)oc2c1
InChIInChI=1S/C17H22N2O2/c1-12-4-5-14-13(9-16(20)21-15(14)8-12)10-19-7-6-18-11-17(19,2)3/h4-5,8-9,18H,6-7,10-11H2,1-3H3
InChIKeyFOFQDKCRAWJJAT-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.29
Rot. Bonds2

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

4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one (PubChem CID 65460392) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one
PubChem CID65460392
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN3CCNCC3(C)C)cc(=O)oc2c1
InChIInChI=1S/C17H22N2O2/c1-12-4-5-14-13(9-16(20)21-15(14)8-12)10-19-7-6-18-11-17(19,2)3/h4-5,8-9,18H,6-7,10-11H2,1-3H3
InChIKeyFOFQDKCRAWJJAT-UHFFFAOYSA-N
XLogP2.29
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-4-[[(2R)-2-methylpiperazin-1-yl]methyl]chromen-2-one
CID 82762211
1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpiperazine
CID 106864175
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one
CID 30668836
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one
CID 122137341
7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 18086300
7-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]chromen-2-one
CID 23606550
7-methyl-4-[[3-(methylamino)piperidin-1-yl]methyl]chromen-2-one
CID 62547237
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491
N-(4-fluorophenyl)-N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251258
N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 46367791

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one (CID 65460392) is 4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one is Cc1ccc2c(CN3CCNCC3(C)C)cc(=O)oc2c1.
What is the InChIKey of 4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one?
The InChIKey is FOFQDKCRAWJJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-4-5-14-13(9-16(20)21-15(14)8-12)10-19-7-6-18-11-17(19,2)3/h4-5,8-9,18H,6-7,10-11H2,1-3H3.
What are the key properties of 4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one?
4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one has a molecular weight of 286.38 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one is sourced from PubChem (CID 65460392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).