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

C23H29FN2O7 — CID 24746792

IUPAC1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(Cc2cccc(F)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H27FN2O3.C2H2O4/c1-25-19-13-21(27-3)20(26-2)12-17(19)15-24-9-7-23(8-10-24)14-16-5-4-6-18(22)11-16;3-1(4)2(5)6/h4-6,11-13H,7-10,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyKKGMDTNWHIQQPW-UHFFFAOYSA-N
MW464.49 g/mol
LogP2.32
Rot. Bonds7

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

1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 24746792) has the molecular formula C23H29FN2O7 and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID24746792
Molecular FormulaC23H29FN2O7
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Name1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(Cc2cccc(F)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H27FN2O3.C2H2O4/c1-25-19-13-21(27-3)20(26-2)12-17(19)15-24-9-7-23(8-10-24)14-16-5-4-6-18(22)11-16;3-1(4)2(5)6/h4-6,11-13H,7-10,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyKKGMDTNWHIQQPW-UHFFFAOYSA-N
XLogP2.32
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 24746792) is 1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is COc1cc(OC)c(OC)cc1CN1CCN(Cc2cccc(F)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is KKGMDTNWHIQQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3.C2H2O4/c1-25-19-13-21(27-3)20(26-2)12-17(19)15-24-9-7-23(8-10-24)14-16-5-4-6-18(22)11-16;3-1(4)2(5)6/h4-6,11-13H,7-10,14-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 464.49 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 24746792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).