3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one

C16H20N2O4 — CID 45104634

IUPAC3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one
SMILESCCN1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1
InChIInChI=1S/C16H20N2O4/c1-3-17-4-6-18(7-5-17)15-10(2)14-12(20)8-11(19)9-13(14)22-16(15)21/h8-9,19-20H,3-7H2,1-2H3
InChIKeyJTARAHFTVCXABJ-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.65
Rot. Bonds2

About 3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one

3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one (PubChem CID 45104634) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one
PubChem CID45104634
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one
SMILESCCN1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1
InChIInChI=1S/C16H20N2O4/c1-3-17-4-6-18(7-5-17)15-10(2)14-12(20)8-11(19)9-13(14)22-16(15)21/h8-9,19-20H,3-7H2,1-2H3
InChIKeyJTARAHFTVCXABJ-UHFFFAOYSA-N
XLogP1.65
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Oxazorone
CID 5490061
2H-1-Benzopyran-2-one, 4-methyl-7-(2-(1-piperidinyl)ethoxy)-
CID 915272
4-Methyl-5,7-bis(2-(4-morpholinyl)ethoxy)-2H-1-benzopyran-2-one
CID 65686
7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one
CID 5289738
4-(5,7-Dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-heptylpiperazine-1-carboxamide
CID 45104524
5,7-dihydroxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
CID 45104633
7-Hydroxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
CID 45104750
5-Hydroxy-7-methoxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
CID 45104844
5,7-Dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
CID 45104845
4-Methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholinoethoxy)-2H-chromen-2-one
CID 45104944
4-Methyl-3-(4-methylpiperazin-1-yl)-7-(2-(piperidin-1-yl)ethoxy)-2H-chromen-2-one
CID 45104945
7-hydroxy-5-methoxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
CID 72375487

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one (CID 45104634) is 3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one is CCN1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one?
The InChIKey is JTARAHFTVCXABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-17-4-6-18(7-5-17)15-10(2)14-12(20)8-11(19)9-13(14)22-16(15)21/h8-9,19-20H,3-7H2,1-2H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one?
3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one has a molecular weight of 304.35 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-5,7-dihydroxy-4-methylchromen-2-one is sourced from PubChem (CID 45104634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).