[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid

C22H25ClN2O7 — CID 52994628

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
SMILESCOc1cccc(OC)c1C(=O)N1CCN(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
LogP2.47
Rot. Bonds5

About [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid (PubChem CID 52994628) has the molecular formula C22H25ClN2O7 and a molecular weight of 464.90 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
PubChem CID52994628
Molecular FormulaC22H25ClN2O7
Molecular Weight464.90 g/mol
Exact Mass464.14
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
SMILESCOc1cccc(OC)c1C(=O)N1CCN(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
XLogP2.47
TPSA116.61 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 ≤ 52.47
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-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366616
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1002548
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
(3-chlorophenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 2927115
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
(2,6-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
CID 1126126
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
CID 44661888
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid (CID 52994628) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid is COc1cccc(OC)c1C(=O)N1CCN(Cc2cccc(Cl)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid?
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-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid has a molecular weight of 464.90 g/mol, XLogP of 2.47, 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-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid is sourced from PubChem (CID 52994628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).