2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione

C24H27N3O3 — CID 4216596

IUPAC2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCN(Cc2ccccc2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H27N3O3/c1-17(2)21(27-22(28)19-10-6-7-11-20(19)23(27)29)24(30)26-14-12-25(13-15-26)16-18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3
InChIKeyAFFMPOCUQYQEBU-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.65
Rot. Bonds5

About 2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione

2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 4216596) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID4216596
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCN(Cc2ccccc2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H27N3O3/c1-17(2)21(27-22(28)19-10-6-7-11-20(19)23(27)29)24(30)26-14-12-25(13-15-26)16-18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3
InChIKeyAFFMPOCUQYQEBU-UHFFFAOYSA-N
XLogP2.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.65
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-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
CID 112771880
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 3560360
2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 56534036
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 3365703
2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
CID 78769156
2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119375549
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate
CID 3903323
[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 26201709
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione (CID 4216596) is 2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione is CC(C)C(C(=O)N1CCN(Cc2ccccc2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is AFFMPOCUQYQEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17(2)21(27-22(28)19-10-6-7-11-20(19)23(27)29)24(30)26-14-12-25(13-15-26)16-18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3.
What are the key properties of 2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 405.50 g/mol, XLogP of 2.65, 5 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)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 4216596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).