2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C17H21N3O2 — CID 139233823

IUPAC2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN(C)c1ccc(/C=N/N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C17H21N3O2/c1-19(2)13-9-7-12(8-10-13)11-18-20-16(21)14-5-3-4-6-15(14)17(20)22/h7-11,14-15H,3-6H2,1-2H3/b18-11+
InChIKeyPQULKOXYUBMTOE-WOJGMQOQSA-N
MW299.37 g/mol
LogP2.26
Rot. Bonds3

About 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 139233823) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID139233823
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN(C)c1ccc(/C=N/N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C17H21N3O2/c1-19(2)13-9-7-12(8-10-13)11-18-20-16(21)14-5-3-4-6-15(14)17(20)22/h7-11,14-15H,3-6H2,1-2H3/b18-11+
InChIKeyPQULKOXYUBMTOE-WOJGMQOQSA-N
XLogP2.26
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 139233823) is 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CN(C)c1ccc(/C=N/N2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is PQULKOXYUBMTOE-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19(2)13-9-7-12(8-10-13)11-18-20-16(21)14-5-3-4-6-15(14)17(20)22/h7-11,14-15H,3-6H2,1-2H3/b18-11+.
What are the key properties of 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 299.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 139233823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).