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

C30H36N2O8 — CID 2900377

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3ccc(OC)c(OCc4ccccc4)c3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C28H34N2O4.C2H2O4/c1-31-25-11-9-23(17-27(25)33-3)19-29-13-15-30(16-14-29)20-24-10-12-26(32-2)28(18-24)34-21-22-7-5-4-6-8-22;3-1(4)2(5)6/h4-12,17-18H,13-16,19-21H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXSFNXDTXOXAIQX-UHFFFAOYSA-N
MW552.62 g/mol
LogP3.76
Rot. Bonds10

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

1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 2900377) has the molecular formula C30H36N2O8 and a molecular weight of 552.62 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID2900377
Molecular FormulaC30H36N2O8
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3ccc(OC)c(OCc4ccccc4)c3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C28H34N2O4.C2H2O4/c1-31-25-11-9-23(17-27(25)33-3)19-29-13-15-30(16-14-29)20-24-10-12-26(32-2)28(18-24)34-21-22-7-5-4-6-8-22;3-1(4)2(5)6/h4-12,17-18H,13-16,19-21H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXSFNXDTXOXAIQX-UHFFFAOYSA-N
XLogP3.76
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.76
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-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2902948
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2880183
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
furan-2-yl-[4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 23793021
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 4647369

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid (CID 2900377) is 1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid is COc1ccc(CN2CCN(Cc3ccc(OC)c(OCc4ccccc4)c3)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is XSFNXDTXOXAIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4.C2H2O4/c1-31-25-11-9-23(17-27(25)33-3)19-29-13-15-30(16-14-29)20-24-10-12-26(32-2)28(18-24)34-21-22-7-5-4-6-8-22;3-1(4)2(5)6/h4-12,17-18H,13-16,19-21H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid?
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 552.62 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2900377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).