4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate

C23H26N2O3 — CID 44664592

IUPAC4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate
SMILESCCc1cc2c(C[NH+]3CCN(Cc4ccccc4)CC3)cc(=O)oc2cc1[O-]
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
LogP1.33
Rot. Bonds5

About 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate

4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate (PubChem CID 44664592) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate
PubChem CID44664592
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate
SMILESCCc1cc2c(C[NH+]3CCN(Cc4ccccc4)CC3)cc(=O)oc2cc1[O-]
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
XLogP1.33
TPSA60.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.33
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

4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
CID 44666462
6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate
CID 44665826
4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate
CID 44663705
2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate
CID 44666490
4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate
CID 44664023
6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
CID 2690286
4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
CID 6463453
4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one
CID 9264006
4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2655633
6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
CID 2124723
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate?
The IUPAC name of 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate (CID 44664592) is 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate?
The canonical SMILES for 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate is CCc1cc2c(C[NH+]3CCN(Cc4ccccc4)CC3)cc(=O)oc2cc1[O-].
What is the InChIKey of 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate?
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-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate?
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate has a molecular weight of 378.47 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate is sourced from PubChem (CID 44664592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).