3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one

C21H22N2O4 — CID 11978332

IUPAC3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one
SMILESO=c1c(CN2CCN(Cc3ccccc3)CC2)coc2cc(O)c(O)cc12
InChIInChI=1S/C21H22N2O4/c24-18-10-17-20(11-19(18)25)27-14-16(21(17)26)13-23-8-6-22(7-9-23)12-15-4-2-1-3-5-15/h1-5,10-11,14,24-25H,6-9,12-13H2
InChIKeyUALKEPYUDFGHFM-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.52
Rot. Bonds4

About 3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one

3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one (PubChem CID 11978332) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one
PubChem CID11978332
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one
SMILESO=c1c(CN2CCN(Cc3ccccc3)CC2)coc2cc(O)c(O)cc12
InChIInChI=1S/C21H22N2O4/c24-18-10-17-20(11-19(18)25)27-14-16(21(17)26)13-23-8-6-22(7-9-23)12-15-4-2-1-3-5-15/h1-5,10-11,14,24-25H,6-9,12-13H2
InChIKeyUALKEPYUDFGHFM-UHFFFAOYSA-N
XLogP2.52
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-3-(piperidin-1-ylmethyl)chromen-4-one
CID 11978440
3-(azepan-1-ylmethyl)-6-chlorochromen-4-one
CID 783077
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-1-benzofuran-3-yl)ethanone
CID 18860467
1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone
CID 18860427
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
CID 31270944
3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one
CID 45196251
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
CID 54759747
8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one
CID 5451602
1-(4-benzylpiperazin-1-yl)-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone
CID 18859351
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one?
The IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one (CID 11978332) is 3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one.
What is the SMILES notation for 3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one?
The canonical SMILES for 3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one is O=c1c(CN2CCN(Cc3ccccc3)CC2)coc2cc(O)c(O)cc12.
What is the InChIKey of 3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one?
The InChIKey is UALKEPYUDFGHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-18-10-17-20(11-19(18)25)27-14-16(21(17)26)13-23-8-6-22(7-9-23)12-15-4-2-1-3-5-15/h1-5,10-11,14,24-25H,6-9,12-13H2.
What are the key properties of 3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one?
3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one has a molecular weight of 366.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dihydroxychromen-4-one is sourced from PubChem (CID 11978332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).