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

C23H28N2O3 — CID 54180218

IUPAC2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCC1CNCCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-18(26)16-22(27)28-15-12-21-17-24-13-14-25(21)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,21,23-24H,12-17H2,1H3
InChIKeyPBGQFMPLWBQNQW-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.96
Rot. Bonds8

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

2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate (PubChem CID 54180218) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate
PubChem CID54180218
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCC1CNCCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-18(26)16-22(27)28-15-12-21-17-24-13-14-25(21)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,21,23-24H,12-17H2,1H3
InChIKeyPBGQFMPLWBQNQW-UHFFFAOYSA-N
XLogP2.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.96
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

ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride
CID 178079830
2-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate
CID 57179690
5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88523533
5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 2-amino-4-(2-ethynyl-6-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88523558
5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88523555
1-(2-phenylpiperazin-1-yl)ethyl 3-oxobutanoate
CID 70362035
2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate
CID 13488733
3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
CID 171797520
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886
1-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazine
CID 146466352
2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate
CID 70522769
(2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride
CID 178079938

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate?
The IUPAC name of 2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate (CID 54180218) is 2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate.
What is the SMILES notation for 2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate?
The canonical SMILES for 2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate is CC(=O)CC(=O)OCCC1CNCCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate?
The InChIKey is PBGQFMPLWBQNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-18(26)16-22(27)28-15-12-21-17-24-13-14-25(21)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,21,23-24H,12-17H2,1H3.
What are the key properties of 2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate?
2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate has a molecular weight of 380.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate is sourced from PubChem (CID 54180218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).