1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid

C24H30N2O6 — CID 2977848

IUPAC1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid
SMILESCCC(=O)c1ccccc1OCCN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O2.C2H2O4/c1-2-21(25)20-10-6-7-11-22(20)26-17-16-23-12-14-24(15-13-23)18-19-8-4-3-5-9-19;3-1(4)2(5)6/h3-11H,2,12-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyWBFFYNMHSBKOMU-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.63
Rot. Bonds8

About 1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid

1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid (PubChem CID 2977848) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid
PubChem CID2977848
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid
SMILESCCC(=O)c1ccccc1OCCN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O2.C2H2O4/c1-2-21(25)20-10-6-7-11-22(20)26-17-16-23-12-14-24(15-13-23)18-19-8-4-3-5-9-19;3-1(4)2(5)6/h3-11H,2,12-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyWBFFYNMHSBKOMU-UHFFFAOYSA-N
XLogP2.63
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 2856734
CID 2856734
CID 1072048
CID 1072048
CID 6032438
CID 6032438
CID 25218493
CID 25218493
CID 787279
CID 787279
CID 2365487
CID 2365487
CID 4086904
CID 4086904
CID 2950982
CID 2950982
CID 17367209
CID 17367209
CID 785789
CID 785789
CID 9846979
CID 9846979
CID 10022009
CID 10022009

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid?
The IUPAC name of 1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid (CID 2977848) is 1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid.
What is the SMILES notation for 1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid?
The canonical SMILES for 1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid is CCC(=O)c1ccccc1OCCN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid?
The InChIKey is WBFFYNMHSBKOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.C2H2O4/c1-2-21(25)20-10-6-7-11-22(20)26-17-16-23-12-14-24(15-13-23)18-19-8-4-3-5-9-19;3-1(4)2(5)6/h3-11H,2,12-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid?
1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid has a molecular weight of 442.51 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]propan-1-one;oxalic acid is sourced from PubChem (CID 2977848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).