(3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid

C24H30N2O9 — CID 17384983

IUPAC(3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cc(OC)cc(C(=O)N2CCN(Cc3ccc(OC)cc3OC)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O5.C2H2O4/c1-26-18-6-5-16(21(14-18)29-4)15-23-7-9-24(10-8-23)22(25)17-11-19(27-2)13-20(12-17)28-3;3-1(4)2(5)6/h5-6,11-14H,7-10,15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyNXHQEMXWIZCUEE-UHFFFAOYSA-N
MW490.51 g/mol
LogP1.83
Rot. Bonds7

About (3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid

(3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid (PubChem CID 17384983) has the molecular formula C24H30N2O9 and a molecular weight of 490.51 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
PubChem CID17384983
Molecular FormulaC24H30N2O9
Molecular Weight490.51 g/mol
Exact Mass490.20
IUPAC Name(3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cc(OC)cc(C(=O)N2CCN(Cc3ccc(OC)cc3OC)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O5.C2H2O4/c1-26-18-6-5-16(21(14-18)29-4)15-23-7-9-24(10-8-23)22(25)17-11-19(27-2)13-20(12-17)28-3;3-1(4)2(5)6/h5-6,11-14H,7-10,15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyNXHQEMXWIZCUEE-UHFFFAOYSA-N
XLogP1.83
TPSA135.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476745
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 997989
(3,5-dimethoxyphenyl)-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]methanone
CID 110399171
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367259
(4-methoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 704389
(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17385004
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 37279771
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310
2-(2,4-dimethoxyphenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 31114132

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid (CID 17384983) is (3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid is COc1cc(OC)cc(C(=O)N2CCN(Cc3ccc(OC)cc3OC)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The InChIKey is NXHQEMXWIZCUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5.C2H2O4/c1-26-18-6-5-16(21(14-18)29-4)15-23-7-9-24(10-8-23)22(25)17-11-19(27-2)13-20(12-17)28-3;3-1(4)2(5)6/h5-6,11-14H,7-10,15H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of (3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
(3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid has a molecular weight of 490.51 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 17384983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).