2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione

C21H24N2O3 — CID 3025268

IUPAC2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione
SMILESCN(C)c1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H24N2O3/c1-22(2)16-10-12-17(13-11-16)26-15-7-3-6-14-23-20(24)18-8-4-5-9-19(18)21(23)25/h4-5,8-13H,3,6-7,14-15H2,1-2H3
InChIKeyITCKMEUMRHEITF-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.60
Rot. Bonds8

About 2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione

2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione (PubChem CID 3025268) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione
PubChem CID3025268
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione
SMILESCN(C)c1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H24N2O3/c1-22(2)16-10-12-17(13-11-16)26-15-7-3-6-14-23-20(24)18-8-4-5-9-19(18)21(23)25/h4-5,8-13H,3,6-7,14-15H2,1-2H3
InChIKeyITCKMEUMRHEITF-UHFFFAOYSA-N
XLogP3.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione (CID 3025268) is 2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione is CN(C)c1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione?
The InChIKey is ITCKMEUMRHEITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-22(2)16-10-12-17(13-11-16)26-15-7-3-6-14-23-20(24)18-8-4-5-9-19(18)21(23)25/h4-5,8-13H,3,6-7,14-15H2,1-2H3.
What are the key properties of 2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione?
2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione has a molecular weight of 352.43 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(dimethylamino)phenoxy]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 3025268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).