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

C18H26N2O5 — CID 2927271

IUPAC1-(4-butan-2-ylpiperazin-1-yl)-2-phenylethanone;oxalic acid
SMILESCCC(C)N1CCN(C(=O)Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H24N2O.C2H2O4/c1-3-14(2)17-9-11-18(12-10-17)16(19)13-15-7-5-4-6-8-15;3-1(4)2(5)6/h4-8,14H,3,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJBCXZYDEFIZTCJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.33
Rot. Bonds4

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

1-(4-butan-2-ylpiperazin-1-yl)-2-phenylethanone;oxalic acid (PubChem CID 2927271) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-(4-butan-2-ylpiperazin-1-yl)-2-phenylethanone;oxalic acid.

Molecular Properties

Compound Name1-(4-butan-2-ylpiperazin-1-yl)-2-phenylethanone;oxalic acid
PubChem CID2927271
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name1-(4-butan-2-ylpiperazin-1-yl)-2-phenylethanone;oxalic acid
SMILESCCC(C)N1CCN(C(=O)Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H24N2O.C2H2O4/c1-3-14(2)17-9-11-18(12-10-17)16(19)13-15-7-5-4-6-8-15;3-1(4)2(5)6/h4-8,14H,3,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJBCXZYDEFIZTCJ-UHFFFAOYSA-N
XLogP1.33
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.33
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-butan-2-ylpiperazin-1-yl)-2-phenylethanone;oxalic acid?
The IUPAC name of 1-(4-butan-2-ylpiperazin-1-yl)-2-phenylethanone;oxalic acid (CID 2927271) is 1-(4-butan-2-ylpiperazin-1-yl)-2-phenylethanone;oxalic acid.
What is the SMILES notation for 1-(4-butan-2-ylpiperazin-1-yl)-2-phenylethanone;oxalic acid?
The canonical SMILES for 1-(4-butan-2-ylpiperazin-1-yl)-2-phenylethanone;oxalic acid is CCC(C)N1CCN(C(=O)Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-butan-2-ylpiperazin-1-yl)-2-phenylethanone;oxalic acid?
The InChIKey is JBCXZYDEFIZTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.C2H2O4/c1-3-14(2)17-9-11-18(12-10-17)16(19)13-15-7-5-4-6-8-15;3-1(4)2(5)6/h4-8,14H,3,9-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-butan-2-ylpiperazin-1-yl)-2-phenylethanone;oxalic acid?
1-(4-butan-2-ylpiperazin-1-yl)-2-phenylethanone;oxalic acid has a molecular weight of 350.42 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylpiperazin-1-yl)-2-phenylethanone;oxalic acid is sourced from PubChem (CID 2927271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).