2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid

C22H24N4O4 — CID 22468024

IUPAC2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid
SMILESCc1ccc(CN2CCN(c3cnc4ccccc4n3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H22N4.C2H2O4/c1-16-6-8-17(9-7-16)15-23-10-12-24(13-11-23)20-14-21-18-4-2-3-5-19(18)22-20;3-1(4)2(5)6/h2-9,14H,10-13,15H2,1H3;(H,3,4)(H,5,6)
InChIKeyQCKBXRSVHMLISW-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.42
Rot. Bonds3

About 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid

2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid (PubChem CID 22468024) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid
PubChem CID22468024
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid
SMILESCc1ccc(CN2CCN(c3cnc4ccccc4n3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H22N4.C2H2O4/c1-16-6-8-17(9-7-16)15-23-10-12-24(13-11-23)20-14-21-18-4-2-3-5-19(18)22-20;3-1(4)2(5)6/h2-9,14H,10-13,15H2,1H3;(H,3,4)(H,5,6)
InChIKeyQCKBXRSVHMLISW-UHFFFAOYSA-N
XLogP2.42
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid?
The IUPAC name of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid (CID 22468024) is 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid.
What is the SMILES notation for 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid?
The canonical SMILES for 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid is Cc1ccc(CN2CCN(c3cnc4ccccc4n3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid?
The InChIKey is QCKBXRSVHMLISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4.C2H2O4/c1-16-6-8-17(9-7-16)15-23-10-12-24(13-11-23)20-14-21-18-4-2-3-5-19(18)22-20;3-1(4)2(5)6/h2-9,14H,10-13,15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid?
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid has a molecular weight of 408.46 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinoxaline;oxalic acid is sourced from PubChem (CID 22468024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).