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

C25H32N2O10 — CID 126476745

IUPAC[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
SMILESCOc1cc(CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H30N2O6.C2H2O4/c1-27-18-10-16(11-19(14-18)28-2)15-24-6-8-25(9-7-24)23(26)17-12-20(29-3)22(31-5)21(13-17)30-4;3-1(4)2(5)6/h10-14H,6-9,15H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyMPJYIZHIZPCKHI-UHFFFAOYSA-N
MW520.54 g/mol
LogP1.84
Rot. Bonds8

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

[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid (PubChem CID 126476745) has the molecular formula C25H32N2O10 and a molecular weight of 520.54 g/mol. Its IUPAC name is [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
PubChem CID126476745
Molecular FormulaC25H32N2O10
Molecular Weight520.54 g/mol
Exact Mass520.21
IUPAC Name[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
SMILESCOc1cc(CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H30N2O6.C2H2O4/c1-27-18-10-16(11-19(14-18)28-2)15-24-6-8-25(9-7-24)23(26)17-12-20(29-3)22(31-5)21(13-17)30-4;3-1(4)2(5)6/h10-14H,6-9,15H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyMPJYIZHIZPCKHI-UHFFFAOYSA-N
XLogP1.84
TPSA144.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367991
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366596
[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28754
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116506
(3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17384983
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2927354
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 18546829

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?
The IUPAC name of [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid (CID 126476745) is [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid.
What is the SMILES notation for [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?
The canonical SMILES for [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid is COc1cc(CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?
The InChIKey is MPJYIZHIZPCKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6.C2H2O4/c1-27-18-10-16(11-19(14-18)28-2)15-24-6-8-25(9-7-24)23(26)17-12-20(29-3)22(31-5)21(13-17)30-4;3-1(4)2(5)6/h10-14H,6-9,15H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid?
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid has a molecular weight of 520.54 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid is sourced from PubChem (CID 126476745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).