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

C23H27N3O2 — CID 18790313

IUPAC2-[4-(4-benzylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3O2/c27-22-20-10-4-5-11-21(20)23(28)26(22)13-7-6-12-24-14-16-25(17-15-24)18-19-8-2-1-3-9-19/h1-5,8-11H,6-7,12-18H2
InChIKeySHUMQHNFOQMVJL-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.88
Rot. Bonds7

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

2-[4-(4-benzylpiperazin-1-yl)butyl]isoindole-1,3-dione (PubChem CID 18790313) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazin-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazin-1-yl)butyl]isoindole-1,3-dione
PubChem CID18790313
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[4-(4-benzylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3O2/c27-22-20-10-4-5-11-21(20)23(28)26(22)13-7-6-12-24-14-16-25(17-15-24)18-19-8-2-1-3-9-19/h1-5,8-11H,6-7,12-18H2
InChIKeySHUMQHNFOQMVJL-UHFFFAOYSA-N
XLogP2.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thalidomide
CID 5426
N-Methylphthalimide
CID 11074
(S)-Thalidomide
CID 92142
3-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione
CID 91585
2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Isopropylphthalimide
CID 67535
N-(hydroxymethyl)phthalimide
CID 8354
N-Butylphthalimide
CID 73812
Chloromethylphthalimide
CID 87154
Ethaselen
CID 10387485
N,N'-dibenzoylpiperazine
CID 80185
N-Ethylphthalimide
CID 21120

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)butyl]isoindole-1,3-dione (CID 18790313) is 2-[4-(4-benzylpiperazin-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-benzylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-benzylpiperazin-1-yl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[4-(4-benzylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is SHUMQHNFOQMVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-22-20-10-4-5-11-21(20)23(28)26(22)13-7-6-12-24-14-16-25(17-15-24)18-19-8-2-1-3-9-19/h1-5,8-11H,6-7,12-18H2.
What are the key properties of 2-[4-(4-benzylpiperazin-1-yl)butyl]isoindole-1,3-dione?
2-[4-(4-benzylpiperazin-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 377.49 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazin-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 18790313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).