1-(2-phenylpiperazin-1-yl)butane-1,3-dione

C14H18N2O2 — CID 110477449

IUPAC1-(2-phenylpiperazin-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCNCC1c1ccccc1
InChIInChI=1S/C14H18N2O2/c1-11(17)9-14(18)16-8-7-15-10-13(16)12-5-3-2-4-6-12/h2-6,13,15H,7-10H2,1H3
InChIKeyJQABSUOLOOFWRU-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.14
Rot. Bonds3

About 1-(2-phenylpiperazin-1-yl)butane-1,3-dione

1-(2-phenylpiperazin-1-yl)butane-1,3-dione (PubChem CID 110477449) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(2-phenylpiperazin-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2-phenylpiperazin-1-yl)butane-1,3-dione
PubChem CID110477449
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(2-phenylpiperazin-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCNCC1c1ccccc1
InChIInChI=1S/C14H18N2O2/c1-11(17)9-14(18)16-8-7-15-10-13(16)12-5-3-2-4-6-12/h2-6,13,15H,7-10H2,1H3
InChIKeyJQABSUOLOOFWRU-UHFFFAOYSA-N
XLogP1.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylpiperazin-1-yl)propan-1-one
CID 73440047
4-oxo-4-(2-phenylpiperazin-1-yl)butanoic acid
CID 110481821
2-phenoxy-1-(2-phenylpiperazin-1-yl)ethanone
CID 82251696
2-phenylpiperazine-1-carbonyl chloride
CID 154387784
2-(4-methoxyphenyl)-1-(2-phenylpiperazin-1-yl)ethanone
CID 110109133
2,2-dimethyl-1-(2-phenylpiperazin-1-yl)butan-1-one
CID 121446464
2-ethyl-1-(2-phenylpiperazin-1-yl)butan-1-one
CID 82246038
3-[2-oxo-2-(2-phenylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione
CID 110109127
1-[(2R)-2-phenylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 125022040
1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate
CID 70362035
2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate
CID 57179690
(2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one
CID 142251607

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylpiperazin-1-yl)butane-1,3-dione?
The IUPAC name of 1-(2-phenylpiperazin-1-yl)butane-1,3-dione (CID 110477449) is 1-(2-phenylpiperazin-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(2-phenylpiperazin-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(2-phenylpiperazin-1-yl)butane-1,3-dione is CC(=O)CC(=O)N1CCNCC1c1ccccc1.
What is the InChIKey of 1-(2-phenylpiperazin-1-yl)butane-1,3-dione?
The InChIKey is JQABSUOLOOFWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11(17)9-14(18)16-8-7-15-10-13(16)12-5-3-2-4-6-12/h2-6,13,15H,7-10H2,1H3.
What are the key properties of 1-(2-phenylpiperazin-1-yl)butane-1,3-dione?
1-(2-phenylpiperazin-1-yl)butane-1,3-dione has a molecular weight of 246.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylpiperazin-1-yl)butane-1,3-dione is sourced from PubChem (CID 110477449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).