1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid

C25H34N2O9 — CID 17366922

IUPAC1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2O5.C2H2O4/c1-26-19-7-9-20(27-2)18(14-19)16-25-12-10-24(11-13-25)15-17-6-8-21(28-3)23(30-5)22(17)29-4;3-1(4)2(5)6/h6-9,14H,10-13,15-16H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyHQWNDXTWWMKPBO-UHFFFAOYSA-N
MW506.55 g/mol
LogP2.20
Rot. Bonds9

About 1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid

1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 17366922) has the molecular formula C25H34N2O9 and a molecular weight of 506.55 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID17366922
Molecular FormulaC25H34N2O9
Molecular Weight506.55 g/mol
Exact Mass506.23
IUPAC Name1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2O5.C2H2O4/c1-26-19-7-9-20(27-2)18(14-19)16-25-12-10-24(11-13-25)15-17-6-8-21(28-3)23(30-5)22(17)29-4;3-1(4)2(5)6/h6-9,14H,10-13,15-16H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyHQWNDXTWWMKPBO-UHFFFAOYSA-N
XLogP2.20
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 17366922) is 1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid is COc1ccc(OC)c(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is HQWNDXTWWMKPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5.C2H2O4/c1-26-19-7-9-20(27-2)18(14-19)16-25-12-10-24(11-13-25)15-17-6-8-21(28-3)23(30-5)22(17)29-4;3-1(4)2(5)6/h6-9,14H,10-13,15-16H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 506.55 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17366922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).