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

C23H28N2O6 — CID 17366368

IUPAC1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESCCOc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O2.C2H2O4/c1-2-25-20-10-8-19(9-11-20)17-22-12-14-23(15-13-22)21(24)16-18-6-4-3-5-7-18;3-1(4)2(5)6/h3-11H,2,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyCGHVYVOUYUBUAG-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.13
Rot. Bonds6

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

1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid (PubChem CID 17366368) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
PubChem CID17366368
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESCCOc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O2.C2H2O4/c1-2-25-20-10-8-19(9-11-20)17-22-12-14-23(15-13-22)21(24)16-18-6-4-3-5-7-18;3-1(4)2(5)6/h3-11H,2,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyCGHVYVOUYUBUAG-UHFFFAOYSA-N
XLogP2.13
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.13
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-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The IUPAC name of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid (CID 17366368) is 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid.
What is the SMILES notation for 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The canonical SMILES for 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid is CCOc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The InChIKey is CGHVYVOUYUBUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.C2H2O4/c1-2-25-20-10-8-19(9-11-20)17-22-12-14-23(15-13-22)21(24)16-18-6-4-3-5-7-18;3-1(4)2(5)6/h3-11H,2,12-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid has a molecular weight of 428.49 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid is sourced from PubChem (CID 17366368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).