4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione

C30H26N2O2 — CID 139959049

IUPAC4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione
SMILESCc1cccc2c1C(=O)N(c1ccc(-c3ccccc3)c(CNCCc3ccccc3)c1)C2=O
InChIInChI=1S/C30H26N2O2/c1-21-9-8-14-27-28(21)30(34)32(29(27)33)25-15-16-26(23-12-6-3-7-13-23)24(19-25)20-31-18-17-22-10-4-2-5-11-22/h2-16,19,31H,17-18,20H2,1H3
InChIKeyZIZSYYLNADDSCU-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.79
Rot. Bonds7

About 4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione

4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione (PubChem CID 139959049) has the molecular formula C30H26N2O2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione
PubChem CID139959049
Molecular FormulaC30H26N2O2
Molecular Weight446.55 g/mol
Exact Mass446.20
IUPAC Name4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione
SMILESCc1cccc2c1C(=O)N(c1ccc(-c3ccccc3)c(CNCCc3ccccc3)c1)C2=O
InChIInChI=1S/C30H26N2O2/c1-21-9-8-14-27-28(21)30(34)32(29(27)33)25-15-16-26(23-12-6-3-7-13-23)24(19-25)20-31-18-17-22-10-4-2-5-11-22/h2-16,19,31H,17-18,20H2,1H3
InChIKeyZIZSYYLNADDSCU-UHFFFAOYSA-N
XLogP5.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione (CID 139959049) is 4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione is Cc1cccc2c1C(=O)N(c1ccc(-c3ccccc3)c(CNCCc3ccccc3)c1)C2=O.
What is the InChIKey of 4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione?
The InChIKey is ZIZSYYLNADDSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O2/c1-21-9-8-14-27-28(21)30(34)32(29(27)33)25-15-16-26(23-12-6-3-7-13-23)24(19-25)20-31-18-17-22-10-4-2-5-11-22/h2-16,19,31H,17-18,20H2,1H3.
What are the key properties of 4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione?
4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione has a molecular weight of 446.55 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-phenyl-3-[(2-phenylethylamino)methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 139959049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).