[2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate

C27H28N2O3 — CID 2933486

IUPAC[2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C27H28N2O3/c1-21(30)32-26(24-15-9-4-10-16-24)27(31)29-19-17-28(18-20-29)25(22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-16,25-26H,17-20H2,1H3
InChIKeyFEVCCASQPMYOGA-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.22
Rot. Bonds6

About [2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate

[2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate (PubChem CID 2933486) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is [2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate
PubChem CID2933486
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name[2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C27H28N2O3/c1-21(30)32-26(24-15-9-4-10-16-24)27(31)29-19-17-28(18-20-29)25(22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-16,25-26H,17-20H2,1H3
InChIKeyFEVCCASQPMYOGA-UHFFFAOYSA-N
XLogP4.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate (CID 2933486) is [2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate is CC(=O)OC(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of [2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate?
The InChIKey is FEVCCASQPMYOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-21(30)32-26(24-15-9-4-10-16-24)27(31)29-19-17-28(18-20-29)25(22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-16,25-26H,17-20H2,1H3.
What are the key properties of [2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate?
[2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate has a molecular weight of 428.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 2933486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).