2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate

C23H28N2O3 — CID 11740518

IUPAC2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H28N2O3/c1-19(26)18-22(27)28-17-16-24-12-14-25(15-13-24)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,23H,12-18H2,1H3
InChIKeyYAQPWDDYTVXUQV-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.92
Rot. Bonds8

About 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate

2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate (PubChem CID 11740518) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate
PubChem CID11740518
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H28N2O3/c1-19(26)18-22(27)28-17-16-24-12-14-25(15-13-24)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,23H,12-18H2,1H3
InChIKeyYAQPWDDYTVXUQV-UHFFFAOYSA-N
XLogP2.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate (CID 11740518) is 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate is CC(=O)CC(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate?
The InChIKey is YAQPWDDYTVXUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-19(26)18-22(27)28-17-16-24-12-14-25(15-13-24)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,23H,12-18H2,1H3.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate?
2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate has a molecular weight of 380.49 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate is sourced from PubChem (CID 11740518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).