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

C22H24ClN3O2 — CID 610769

IUPAC2-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClN3O2/c23-17-7-9-18(10-8-17)25-15-13-24(14-16-25)11-3-4-12-26-21(27)19-5-1-2-6-20(19)22(26)28/h1-2,5-10H,3-4,11-16H2
InChIKeyOVUBTULZZRXHED-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.54
Rot. Bonds6

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

2-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 610769) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID610769
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name2-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClN3O2/c23-17-7-9-18(10-8-17)25-15-13-24(14-16-25)11-3-4-12-26-21(27)19-5-1-2-6-20(19)22(26)28/h1-2,5-10H,3-4,11-16H2
InChIKeyOVUBTULZZRXHED-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-(4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 610769) is 2-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is OVUBTULZZRXHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c23-17-7-9-18(10-8-17)25-15-13-24(14-16-25)11-3-4-12-26-21(27)19-5-1-2-6-20(19)22(26)28/h1-2,5-10H,3-4,11-16H2.
What are the key properties of 2-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(4-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-(4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 610769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).