1-(4-phenylpiperazin-1-yl)butane-1,2-dione

C14H18N2O2 — CID 70905363

IUPAC1-(4-phenylpiperazin-1-yl)butane-1,2-dione
SMILESCCC(=O)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C14H18N2O2/c1-2-13(17)14(18)16-10-8-15(9-11-16)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKeyYFGZMIHDCNNQOB-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.31
Rot. Bonds3

About 1-(4-phenylpiperazin-1-yl)butane-1,2-dione

1-(4-phenylpiperazin-1-yl)butane-1,2-dione (PubChem CID 70905363) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)butane-1,2-dione.

Molecular Properties

Compound Name1-(4-phenylpiperazin-1-yl)butane-1,2-dione
PubChem CID70905363
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(4-phenylpiperazin-1-yl)butane-1,2-dione
SMILESCCC(=O)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C14H18N2O2/c1-2-13(17)14(18)16-10-8-15(9-11-16)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKeyYFGZMIHDCNNQOB-UHFFFAOYSA-N
XLogP1.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-(4-phenylpiperazin-1-yl)acetate
CID 2051799
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
1-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylethane-1,2-dione
CID 2200683
1-(3-phenylimidazolidin-1-yl)propan-1-one
CID 102279123
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
N-ethyl-2-oxo-N-phenyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 108518692
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
4-[2-oxo-2-(4-phenylpiperazin-1-yl)acetyl]piperazine-1-carbaldehyde
CID 108530923
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
3-(ethylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 62831183
4-phenyl-N-propylpiperazine-1-carboxamide
CID 4597533
N-(4-ethylphenyl)-2-oxo-2-(4-phenylpiperazin-1-yl)acetamide
CID 44999577

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)butane-1,2-dione?
The IUPAC name of 1-(4-phenylpiperazin-1-yl)butane-1,2-dione (CID 70905363) is 1-(4-phenylpiperazin-1-yl)butane-1,2-dione.
What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)butane-1,2-dione?
The canonical SMILES for 1-(4-phenylpiperazin-1-yl)butane-1,2-dione is CCC(=O)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(4-phenylpiperazin-1-yl)butane-1,2-dione?
The InChIKey is YFGZMIHDCNNQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-13(17)14(18)16-10-8-15(9-11-16)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3.
What are the key properties of 1-(4-phenylpiperazin-1-yl)butane-1,2-dione?
1-(4-phenylpiperazin-1-yl)butane-1,2-dione has a molecular weight of 246.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperazin-1-yl)butane-1,2-dione is sourced from PubChem (CID 70905363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).