4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one

C23H26N2O3 — CID 6228345

IUPAC4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2cc1O
InChIInChI=1S/C23H26N2O3/c1-2-18-12-20-19(13-23(27)28-22(20)14-21(18)26)16-25-10-8-24(9-11-25)15-17-6-4-3-5-7-17/h3-7,12-14,26H,2,8-11,15-16H2,1H3
InChIKeyGHGBUVFGWVYFOX-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.38
Rot. Bonds5

About 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one

4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one (PubChem CID 6228345) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one
PubChem CID6228345
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2cc1O
InChIInChI=1S/C23H26N2O3/c1-2-18-12-20-19(13-23(27)28-22(20)14-21(18)26)16-25-10-8-24(9-11-25)15-17-6-4-3-5-7-17/h3-7,12-14,26H,2,8-11,15-16H2,1H3
InChIKeyGHGBUVFGWVYFOX-UHFFFAOYSA-N
XLogP3.38
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Oxazorone
CID 5490061
5H-(1)Benzopyrano(3,4-c)pyrid-5-one, 1,2,3,4-tetrahydro-3-benzyl-10-hydroxy-8-methyl-
CID 5493357
Picumast
CID 431850
Cambridge id 5430595
CID 783532
Dual AChE-MAO B-IN-2
CID 122180463
7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 155535905
3-{3-[(Benzylmethylamino)methyl]phenyl}-7-methoxychromen-2-one
CID 44427468
4-[(4-benzylpiperazin-1-yl)methyl]-7-methyl-2H-chromen-2-one
CID 944284
7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one
CID 5289738
6-[[butyl(ethyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 5543668
6-Ethyl-4-[[(2-fluorophenyl)methyl-methylamino]methyl]-7-hydroxychromen-2-one
CID 6215544
Mls002704088
CID 5360358

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one (CID 6228345) is 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one is CCc1cc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2cc1O.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one?
The InChIKey is GHGBUVFGWVYFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-2-18-12-20-19(13-23(27)28-22(20)14-21(18)26)16-25-10-8-24(9-11-25)15-17-6-4-3-5-7-17/h3-7,12-14,26H,2,8-11,15-16H2,1H3.
What are the key properties of 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one?
4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one has a molecular weight of 378.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one is sourced from PubChem (CID 6228345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).