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

C23H28N2O5 — CID 2880075

IUPAC1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESCCc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O.C2H2O4/c1-2-18-8-10-20(11-9-18)17-22-12-14-23(15-13-22)21(24)16-19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11H,2,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyZEHHZNDQEGFUEW-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.29
Rot. Bonds5

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

1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid (PubChem CID 2880075) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
PubChem CID2880075
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESCCc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O.C2H2O4/c1-2-18-8-10-20(11-9-18)17-22-12-14-23(15-13-22)21(24)16-19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11H,2,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyZEHHZNDQEGFUEW-UHFFFAOYSA-N
XLogP2.29
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The IUPAC name of 1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid (CID 2880075) is 1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid.
What is the SMILES notation for 1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The canonical SMILES for 1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid is CCc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The InChIKey is ZEHHZNDQEGFUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O.C2H2O4/c1-2-18-8-10-20(11-9-18)17-22-12-14-23(15-13-22)21(24)16-19-6-4-3-5-7-19;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-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid has a molecular weight of 412.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid is sourced from PubChem (CID 2880075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).