[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid

C22H26N2O6 — CID 17366016

IUPAC[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
SMILESCCOc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H24N2O2.C2H2O4/c1-2-24-19-10-8-17(9-11-19)16-21-12-14-22(15-13-21)20(23)18-6-4-3-5-7-18;3-1(4)2(5)6/h3-11H,2,12-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyFJTUZYZFSFHZCN-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.20
Rot. Bonds5

About [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid

[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid (PubChem CID 17366016) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
PubChem CID17366016
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
SMILESCCOc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H24N2O2.C2H2O4/c1-2-24-19-10-8-17(9-11-19)16-21-12-14-22(15-13-21)20(23)18-6-4-3-5-7-18;3-1(4)2(5)6/h3-11H,2,12-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyFJTUZYZFSFHZCN-UHFFFAOYSA-N
XLogP2.20
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.20
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]-(2-fluorophenyl)methanone;oxalic acid
CID 2878210
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 163326478
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 34563464
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone
CID 51278901
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
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
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366705
(4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856321

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
The IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid (CID 17366016) is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid.
What is the SMILES notation for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
The canonical SMILES for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid is CCOc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
The InChIKey is FJTUZYZFSFHZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.C2H2O4/c1-2-24-19-10-8-17(9-11-19)16-21-12-14-22(15-13-21)20(23)18-6-4-3-5-7-18;3-1(4)2(5)6/h3-11H,2,12-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid has a molecular weight of 414.46 g/mol, XLogP of 2.20, 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]-phenylmethanone;oxalic acid is sourced from PubChem (CID 17366016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).