ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate

C16H22N2O3 — CID 60636216

IUPACethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H22N2O3/c1-2-21-16(20)9-8-15(19)18-12-10-17(11-13-18)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyADHJVOKBQZBHJS-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.68
Rot. Bonds5

About ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate

ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate (PubChem CID 60636216) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
PubChem CID60636216
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H22N2O3/c1-2-21-16(20)9-8-15(19)18-12-10-17(11-13-18)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyADHJVOKBQZBHJS-UHFFFAOYSA-N
XLogP1.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 25233739
ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate
CID 57439165
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
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 40690495
ethyl 4-oxo-4-[4-(4-oxopentanoyl)piperazin-1-yl]butanoate
CID 108570118
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 78774986
ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate
CID 3933827

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate?
The IUPAC name of ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate (CID 60636216) is ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate is CCOC(=O)CCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate?
The InChIKey is ADHJVOKBQZBHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-21-16(20)9-8-15(19)18-12-10-17(11-13-18)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3.
What are the key properties of ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate?
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate has a molecular weight of 290.36 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate is sourced from PubChem (CID 60636216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).