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

C22H25N3O2 — CID 600461

IUPAC2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H25N3O2/c26-21-19-10-4-5-11-20(19)22(27)25(21)13-7-6-12-23-14-16-24(17-15-23)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2
InChIKeyNTZGJPKDNJJWLR-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.88
Rot. Bonds6

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

2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione (PubChem CID 600461) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
PubChem CID600461
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H25N3O2/c26-21-19-10-4-5-11-20(19)22(27)25(21)13-7-6-12-23-14-16-24(17-15-23)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2
InChIKeyNTZGJPKDNJJWLR-UHFFFAOYSA-N
XLogP2.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione (CID 600461) is 2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is NTZGJPKDNJJWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c26-21-19-10-4-5-11-20(19)22(27)25(21)13-7-6-12-23-14-16-24(17-15-23)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2.
What are the key properties of 2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione?
2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 363.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 600461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).