[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid

C22H25FN2O6 — CID 2878210

IUPAC[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
SMILESCCOc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H23FN2O2.C2H2O4/c1-2-25-17-9-7-16(8-10-17)15-22-11-13-23(14-12-22)20(24)18-5-3-4-6-19(18)21;3-1(4)2(5)6/h3-10H,2,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyDILMGXMPOBKGDP-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.34
Rot. Bonds5

About [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid

[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid (PubChem CID 2878210) has the molecular formula C22H25FN2O6 and a molecular weight of 432.45 g/mol. Its IUPAC name is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
PubChem CID2878210
Molecular FormulaC22H25FN2O6
Molecular Weight432.45 g/mol
Exact Mass432.17
IUPAC Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
SMILESCCOc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H23FN2O2.C2H2O4/c1-2-25-17-9-7-16(8-10-17)15-22-11-13-23(14-12-22)20(24)18-5-3-4-6-19(18)21;3-1(4)2(5)6/h3-10H,2,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyDILMGXMPOBKGDP-UHFFFAOYSA-N
XLogP2.34
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849924
(2,3-dimethoxyphenyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122464
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 163326478
[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid
CID 171151329
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
CID 39694464
1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17365974
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366705

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid?
The IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid (CID 2878210) is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid.
What is the SMILES notation for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid?
The canonical SMILES for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid is CCOc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid?
The InChIKey is DILMGXMPOBKGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2.C2H2O4/c1-2-25-17-9-7-16(8-10-17)15-22-11-13-23(14-12-22)20(24)18-5-3-4-6-19(18)21;3-1(4)2(5)6/h3-10H,2,11-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid?
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid has a molecular weight of 432.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid is sourced from PubChem (CID 2878210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).