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

C22H24N2O3 — CID 44666462

IUPAC4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
SMILESCc1cc2oc(=O)cc(C[NH+]3CCN(Cc4ccccc4)CC3)c2cc1[O-]
InChIInChI=1S/C22H24N2O3/c1-16-11-21-19(13-20(16)25)18(12-22(26)27-21)15-24-9-7-23(8-10-24)14-17-5-3-2-4-6-17/h2-6,11-13,25H,7-10,14-15H2,1H3
InChIKeyCUWNBCSQEXBKNG-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.08
Rot. Bonds4

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

4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate (PubChem CID 44666462) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
PubChem CID44666462
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
SMILESCc1cc2oc(=O)cc(C[NH+]3CCN(Cc4ccccc4)CC3)c2cc1[O-]
InChIInChI=1S/C22H24N2O3/c1-16-11-21-19(13-20(16)25)18(12-22(26)27-21)15-24-9-7-23(8-10-24)14-17-5-3-2-4-6-17/h2-6,11-13,25H,7-10,14-15H2,1H3
InChIKeyCUWNBCSQEXBKNG-UHFFFAOYSA-N
XLogP1.08
TPSA60.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.08
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]-6-ethyl-2-oxochromen-7-olate
CID 44664592
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
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-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
6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate
CID 44665826
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one
CID 2002584
4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate
CID 44663705
4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2655633
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate?
The IUPAC name of 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate (CID 44666462) is 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate?
The canonical SMILES for 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate is Cc1cc2oc(=O)cc(C[NH+]3CCN(Cc4ccccc4)CC3)c2cc1[O-].
What is the InChIKey of 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate?
The InChIKey is CUWNBCSQEXBKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-16-11-21-19(13-20(16)25)18(12-22(26)27-21)15-24-9-7-23(8-10-24)14-17-5-3-2-4-6-17/h2-6,11-13,25H,7-10,14-15H2,1H3.
What are the key properties of 4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate?
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate has a molecular weight of 364.45 g/mol, XLogP of 1.08, 4 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]-7-methyl-2-oxochromen-6-olate is sourced from PubChem (CID 44666462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).