oxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone

C19H28N2O5 — CID 2926623

IUPACoxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone
SMILESCCC(CC)N1CCN(C(=O)Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O.C2H2O4/c1-3-16(4-2)18-10-12-19(13-11-18)17(20)14-15-8-6-5-7-9-15;3-1(4)2(5)6/h5-9,16H,3-4,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAZZUZOVIVUGTCE-UHFFFAOYSA-N
MW364.44 g/mol
LogP1.72
Rot. Bonds5

About oxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone

oxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone (PubChem CID 2926623) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is oxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone.

Molecular Properties

Compound Nameoxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone
PubChem CID2926623
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Nameoxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone
SMILESCCC(CC)N1CCN(C(=O)Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O.C2H2O4/c1-3-16(4-2)18-10-12-19(13-11-18)17(20)14-15-8-6-5-7-9-15;3-1(4)2(5)6/h5-9,16H,3-4,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAZZUZOVIVUGTCE-UHFFFAOYSA-N
XLogP1.72
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.72
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 oxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone?
The IUPAC name of oxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone (CID 2926623) is oxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone.
What is the SMILES notation for oxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone?
The canonical SMILES for oxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone is CCC(CC)N1CCN(C(=O)Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone?
The InChIKey is AZZUZOVIVUGTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.C2H2O4/c1-3-16(4-2)18-10-12-19(13-11-18)17(20)14-15-8-6-5-7-9-15;3-1(4)2(5)6/h5-9,16H,3-4,10-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone?
oxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone has a molecular weight of 364.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-(4-pentan-3-ylpiperazin-1-yl)-2-phenylethanone is sourced from PubChem (CID 2926623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).