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

C22H27FN2O6 — CID 17367298

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H25FN2O2.C2H2O4/c1-24-19-7-6-17(13-20(19)25-2)15-23-10-8-22(9-11-23)14-16-4-3-5-18(21)12-16;3-1(4)2(5)6/h3-7,12-13H,8-11,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNWLGHWFDBOWXNB-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.32
Rot. Bonds6

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

1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid (PubChem CID 17367298) has the molecular formula C22H27FN2O6 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
PubChem CID17367298
Molecular FormulaC22H27FN2O6
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H25FN2O2.C2H2O4/c1-24-19-7-6-17(13-20(19)25-2)15-23-10-8-22(9-11-23)14-16-4-3-5-18(21)12-16;3-1(4)2(5)6/h3-7,12-13H,8-11,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNWLGHWFDBOWXNB-UHFFFAOYSA-N
XLogP2.32
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid (CID 17367298) is 1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid is COc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid?
The InChIKey is NWLGHWFDBOWXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2.C2H2O4/c1-24-19-7-6-17(13-20(19)25-2)15-23-10-8-22(9-11-23)14-16-4-3-5-18(21)12-16;3-1(4)2(5)6/h3-7,12-13H,8-11,14-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid?
1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid has a molecular weight of 434.46 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17367298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).