2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

C28H27N3O3 — CID 3560360

IUPAC2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
SMILESO=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H27N3O3/c32-26-23-13-7-8-14-24(23)27(33)31(26)25(19-21-9-3-1-4-10-21)28(34)30-17-15-29(16-18-30)20-22-11-5-2-6-12-22/h1-14,25H,15-20H2
InChIKeyNJKRCULFNFJUEQ-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.24
Rot. Bonds6

About 2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (PubChem CID 3560360) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
PubChem CID3560360
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
SMILESO=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H27N3O3/c32-26-23-13-7-8-14-24(23)27(33)31(26)25(19-21-9-3-1-4-10-21)28(34)30-17-15-29(16-18-30)20-22-11-5-2-6-12-22/h1-14,25H,15-20H2
InChIKeyNJKRCULFNFJUEQ-UHFFFAOYSA-N
XLogP3.24
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167514
2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167505
2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 2856106
2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 99655465
2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596
3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543313
2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione
CID 124579056
2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 20905753
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
2-[(2S)-1-oxo-3-phenyl-1-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 1325847
2-[1-(azepan-1-yl)-3-(3-chlorophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23877783
N-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]piperidin-4-yl]propanamide
CID 108556080

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (CID 3560360) is 2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is O=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The InChIKey is NJKRCULFNFJUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c32-26-23-13-7-8-14-24(23)27(33)31(26)25(19-21-9-3-1-4-10-21)28(34)30-17-15-29(16-18-30)20-22-11-5-2-6-12-22/h1-14,25H,15-20H2.
What are the key properties of 2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione has a molecular weight of 453.54 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 3560360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).