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

C29H31N3O2 — CID 2822063

IUPAC2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31N3O2/c33-28-25-15-7-8-16-26(25)29(34)32(28)18-10-9-17-30-19-21-31(22-20-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-8,11-16,27H,9-10,17-22H2
InChIKeyOBIIIJJDTMSOQS-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.47
Rot. Bonds8

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

2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione (PubChem CID 2822063) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione
PubChem CID2822063
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31N3O2/c33-28-25-15-7-8-16-26(25)29(34)32(28)18-10-9-17-30-19-21-31(22-20-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-8,11-16,27H,9-10,17-22H2
InChIKeyOBIIIJJDTMSOQS-UHFFFAOYSA-N
XLogP4.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.47
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'}

Analyze 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thalidomide
CID 5426
(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-Butylphthalimide
CID 73812
Nvp-dky709
CID 137519326
N-Ethylphthalimide
CID 21120
Itareparib
CID 73774960
(R)-Thalidomide
CID 75792
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
N-(2-Methylallyl)-phthalimide
CID 231838

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione (CID 2822063) is 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is OBIIIJJDTMSOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c33-28-25-15-7-8-16-26(25)29(34)32(28)18-10-9-17-30-19-21-31(22-20-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-8,11-16,27H,9-10,17-22H2.
What are the key properties of 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione?
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 453.59 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 2822063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).