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

C22H24ClN3O2 — CID 6425322

IUPAC2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H24ClN3O2/c23-19-9-3-4-10-20(19)25-15-13-24(14-16-25)11-5-6-12-26-21(27)17-7-1-2-8-18(17)22(26)28/h1-4,7-10H,5-6,11-16H2
InChIKeyBABPAQIIMMANRN-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.54
Rot. Bonds6

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

2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 6425322) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID6425322
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H24ClN3O2/c23-19-9-3-4-10-20(19)25-15-13-24(14-16-25)11-5-6-12-26-21(27)17-7-1-2-8-18(17)22(26)28/h1-4,7-10H,5-6,11-16H2
InChIKeyBABPAQIIMMANRN-UHFFFAOYSA-N
XLogP3.54
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 6425322) is 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is BABPAQIIMMANRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c23-19-9-3-4-10-20(19)25-15-13-24(14-16-25)11-5-6-12-26-21(27)17-7-1-2-8-18(17)22(26)28/h1-4,7-10H,5-6,11-16H2.
What are the key properties of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 397.91 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 6425322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).