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

C21H22ClN3O2 — CID 9390005

IUPAC2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3O2/c22-17-7-5-16(6-8-17)15-24-11-9-23(10-12-24)13-14-25-20(26)18-3-1-2-4-19(18)21(25)27/h1-8H,9-15H2
InChIKeyNLTYPDGCADTISE-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.75
Rot. Bonds5

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

2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 9390005) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID9390005
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3O2/c22-17-7-5-16(6-8-17)15-24-11-9-23(10-12-24)13-14-25-20(26)18-3-1-2-4-19(18)21(25)27/h1-8H,9-15H2
InChIKeyNLTYPDGCADTISE-UHFFFAOYSA-N
XLogP2.75
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione (CID 9390005) is 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is NLTYPDGCADTISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-17-7-5-16(6-8-17)15-24-11-9-23(10-12-24)13-14-25-20(26)18-3-1-2-4-19(18)21(25)27/h1-8H,9-15H2.
What are the key properties of 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 383.88 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 9390005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).