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

C22H26N2O2 — CID 78774986

IUPAC1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
SMILESCCc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O2/c1-2-18-8-10-19(11-9-18)21(25)12-13-22(26)24-16-14-23(15-17-24)20-6-4-3-5-7-20/h3-11H,2,12-17H2,1H3
InChIKeyJSXDXZGCMREYLJ-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.56
Rot. Bonds6

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

1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione (PubChem CID 78774986) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
PubChem CID78774986
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
SMILESCCc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O2/c1-2-18-8-10-19(11-9-18)21(25)12-13-22(26)24-16-14-23(15-17-24)20-6-4-3-5-7-20/h3-11H,2,12-17H2,1H3
InChIKeyJSXDXZGCMREYLJ-UHFFFAOYSA-N
XLogP3.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349834
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 27259279
1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione
CID 27757239
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
1-(4-ethylphenyl)-4-[4-(furan-3-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 32528448
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione
CID 121448930
1-[4-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113075907
1-(4-ethylpiperazin-1-yl)-4-(4-phenylphenyl)butane-1,4-dione
CID 71102379
3-(ethylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 62831183
1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 29136351

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione (CID 78774986) is 1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione is CCc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is JSXDXZGCMREYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-18-8-10-19(11-9-18)21(25)12-13-22(26)24-16-14-23(15-17-24)20-6-4-3-5-7-20/h3-11H,2,12-17H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione?
1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 350.46 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 78774986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).