(2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate

C22H25FN2O7 — CID 44661595

IUPAC(2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate
SMILESCOc1cccc(OC)c1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C20H23FN2O3.C2H2O4/c1-25-17-7-4-8-18(26-2)19(17)20(24)23-11-9-22(10-12-23)14-15-5-3-6-16(21)13-15;3-1(4)2(5)6/h3-8,13H,9-12,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDMUUQRFQZSUHND-UHFFFAOYSA-N
MW448.45 g/mol
LogP-0.80
Rot. Bonds5

About (2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate

(2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate (PubChem CID 44661595) has the molecular formula C22H25FN2O7 and a molecular weight of 448.45 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate
PubChem CID44661595
Molecular FormulaC22H25FN2O7
Molecular Weight448.45 g/mol
Exact Mass448.16
IUPAC Name(2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate
SMILESCOc1cccc(OC)c1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C20H23FN2O3.C2H2O4/c1-25-17-7-4-8-18(26-2)19(17)20(24)23-11-9-22(10-12-23)14-15-5-3-6-16(21)13-15;3-1(4)2(5)6/h3-8,13H,9-12,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDMUUQRFQZSUHND-UHFFFAOYSA-N
XLogP-0.80
TPSA120.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
CID 44661888
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 7027549
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754551
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4755378
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 4754464
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 8530428
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 4249955
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate?
The IUPAC name of (2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate (CID 44661595) is (2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate?
The canonical SMILES for (2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate is COc1cccc(OC)c1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1.O=C([O-])C(=O)O.
What is the InChIKey of (2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate?
The InChIKey is DMUUQRFQZSUHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3.C2H2O4/c1-25-17-7-4-8-18(26-2)19(17)20(24)23-11-9-22(10-12-23)14-15-5-3-6-16(21)13-15;3-1(4)2(5)6/h3-8,13H,9-12,14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of (2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate?
(2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate has a molecular weight of 448.45 g/mol, XLogP of -0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44661595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).