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

C31H38N2O9 — CID 2880183

IUPAC1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1OCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C29H36N2O5.C2H2O4/c1-32-25-12-10-23(18-27(25)36-21-22-8-6-5-7-9-22)19-30-14-16-31(17-15-30)20-24-11-13-26(33-2)29(35-4)28(24)34-3;3-1(4)2(5)6/h5-13,18H,14-17,19-21H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVSMXQXVBLADDMR-UHFFFAOYSA-N
MW582.65 g/mol
LogP3.77
Rot. Bonds11

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

1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 2880183) has the molecular formula C31H38N2O9 and a molecular weight of 582.65 g/mol. Its IUPAC name is 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID2880183
Molecular FormulaC31H38N2O9
Molecular Weight582.65 g/mol
Exact Mass582.26
IUPAC Name1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1OCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C29H36N2O5.C2H2O4/c1-32-25-12-10-23(18-27(25)36-21-22-8-6-5-7-9-22)19-30-14-16-31(17-15-30)20-24-11-13-26(33-2)29(35-4)28(24)34-3;3-1(4)2(5)6/h5-13,18H,14-17,19-21H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVSMXQXVBLADDMR-UHFFFAOYSA-N
XLogP3.77
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 53.77
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

1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2902948
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 9127839
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17366831
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
1-(4-benzylpiperazin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9071450

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 2880183) is 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid is COc1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1OCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is VSMXQXVBLADDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5.C2H2O4/c1-32-25-12-10-23(18-27(25)36-21-22-8-6-5-7-9-22)19-30-14-16-31(17-15-30)20-24-11-13-26(33-2)29(35-4)28(24)34-3;3-1(4)2(5)6/h5-13,18H,14-17,19-21H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 582.65 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2880183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).