1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate

C16H22N2O3 — CID 70362035

IUPAC1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)N1CCNCC1c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-12(19)10-16(20)21-13(2)18-9-8-17-11-15(18)14-6-4-3-5-7-14/h3-7,13,15,17H,8-11H2,1-2H3
InChIKeyZDDRFAFGZUQIGG-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.50
Rot. Bonds5

About 1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate

1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate (PubChem CID 70362035) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate.

Molecular Properties

Compound Name1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate
PubChem CID70362035
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)N1CCNCC1c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-12(19)10-16(20)21-13(2)18-9-8-17-11-15(18)14-6-4-3-5-7-14/h3-7,13,15,17H,8-11H2,1-2H3
InChIKeyZDDRFAFGZUQIGG-UHFFFAOYSA-N
XLogP1.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate
CID 57179690
1-(2-phenylpiperazin-1-yl)butane-1,3-dione
CID 110477449
1-(3-ethylpentan-2-yl)-2-phenylpiperazine
CID 64930340
2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate
CID 54180218
2-phenyl-1-propan-2-yl-1,4-diazepane
CID 82242017
1-(2-phenylpiperazin-1-yl)propan-1-one
CID 73440047
2-ethyl-1-(2-phenylpiperazin-1-yl)butan-1-one
CID 82246038
4-oxo-4-(2-phenylpiperazin-1-yl)butanoic acid
CID 110481821
2-phenylpiperazine-1-carbonyl chloride
CID 154387784
2,2-dimethyl-1-(2-phenylpiperazin-1-yl)butan-1-one
CID 121446464
2-[1-(2-phenylpiperazin-1-yl)ethyl]-1,3-thiazole
CID 64932331
2-phenoxy-1-(2-phenylpiperazin-1-yl)ethanone
CID 82251696

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate?
The IUPAC name of 1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate (CID 70362035) is 1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate.
What is the SMILES notation for 1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate?
The canonical SMILES for 1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate is CC(=O)CC(=O)OC(C)N1CCNCC1c1ccccc1.
What is the InChIKey of 1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate?
The InChIKey is ZDDRFAFGZUQIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(19)10-16(20)21-13(2)18-9-8-17-11-15(18)14-6-4-3-5-7-14/h3-7,13,15,17H,8-11H2,1-2H3.
What are the key properties of 1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate?
1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate has a molecular weight of 290.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate is sourced from PubChem (CID 70362035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).