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

C22H25ClN2O7 — CID 44661888

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
SMILESCOc1cccc(OC)c1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C20H23ClN2O3.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)
InChIKeyQJMAYICHUHCARG-UHFFFAOYSA-N
MW464.90 g/mol
LogP-0.28
Rot. Bonds5

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

[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate (PubChem CID 44661888) has the molecular formula C22H25ClN2O7 and a molecular weight of 464.90 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
PubChem CID44661888
Molecular FormulaC22H25ClN2O7
Molecular Weight464.90 g/mol
Exact Mass464.14
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
SMILESCOc1cccc(OC)c1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C20H23ClN2O3.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)
InChIKeyQJMAYICHUHCARG-UHFFFAOYSA-N
XLogP-0.28
TPSA120.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 5-0.28
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

(2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate
CID 44661595
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
CID 52994628
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 8642956
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 7027549
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 8597251
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
CID 8623891
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate (CID 44661888) is [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate is COc1cccc(OC)c1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1.O=C([O-])C(=O)O.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate?
The InChIKey is QJMAYICHUHCARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3.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 [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate?
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate has a molecular weight of 464.90 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44661888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).