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

C21H25FN2O5 — CID 17367009

IUPAC1-[(3-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cccc(CN2CCN(Cc3cccc(F)c3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H23FN2O.C2H2O4/c1-23-19-7-3-5-17(13-19)15-22-10-8-21(9-11-22)14-16-4-2-6-18(20)12-16;3-1(4)2(5)6/h2-7,12-13H,8-11,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyGUOMFIZKQFXSSB-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.31
Rot. Bonds5

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

1-[(3-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 17367009) has the molecular formula C21H25FN2O5 and a molecular weight of 404.44 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID17367009
Molecular FormulaC21H25FN2O5
Molecular Weight404.44 g/mol
Exact Mass404.17
IUPAC Name1-[(3-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cccc(CN2CCN(Cc3cccc(F)c3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H23FN2O.C2H2O4/c1-23-19-7-3-5-17(13-19)15-22-10-8-21(9-11-22)14-16-4-2-6-18(20)12-16;3-1(4)2(5)6/h2-7,12-13H,8-11,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyGUOMFIZKQFXSSB-UHFFFAOYSA-N
XLogP2.31
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid (CID 17367009) is 1-[(3-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid is COc1cccc(CN2CCN(Cc3cccc(F)c3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is GUOMFIZKQFXSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O.C2H2O4/c1-23-19-7-3-5-17(13-19)15-22-10-8-21(9-11-22)14-16-4-2-6-18(20)12-16;3-1(4)2(5)6/h2-7,12-13H,8-11,14-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid?
1-[(3-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 404.44 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17367009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).