2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate

C24H30N2O3 — CID 13488733

IUPAC2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN1CCN(CC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H30N2O3/c1-20(27)18-24(28)29-17-16-25-12-14-26(15-13-25)19-23(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,23H,12-19H2,1H3
InChIKeyQGTHEFFBTFSATM-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.96
Rot. Bonds9

About 2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate

2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate (PubChem CID 13488733) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate
PubChem CID13488733
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN1CCN(CC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H30N2O3/c1-20(27)18-24(28)29-17-16-25-12-14-26(15-13-25)19-23(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,23H,12-19H2,1H3
InChIKeyQGTHEFFBTFSATM-UHFFFAOYSA-N
XLogP2.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid
CID 54582119
2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate
CID 24842416
2-pyrrolidin-1-ylethyl (2S)-2-hydroxy-2-phenylacetate
CID 95562526
[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806
(2S)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propan-2-ol
CID 10338239
2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate
CID 54180218
2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate
CID 57179690
2-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]benzoic acid
CID 67612586
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
ethyl 1-(2,2-diphenylethyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
CID 42567082

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate?
The IUPAC name of 2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate (CID 13488733) is 2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate.
What is the SMILES notation for 2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate?
The canonical SMILES for 2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate is CC(=O)CC(=O)OCCN1CCN(CC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate?
The InChIKey is QGTHEFFBTFSATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-20(27)18-24(28)29-17-16-25-12-14-26(15-13-25)19-23(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,23H,12-19H2,1H3.
What are the key properties of 2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate?
2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate has a molecular weight of 394.52 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate is sourced from PubChem (CID 13488733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).