2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione

C20H22N2O2 — CID 14985618

IUPAC2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione
SMILESCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIInChI=1S/C20H22N2O2/c1-21(15-16-9-3-2-4-10-16)13-7-8-14-22-19(23)17-11-5-6-12-18(17)20(22)24/h2-6,9-12H,7-8,13-15H2,1H3
InChIKeyOKFVAOMPCAHXHX-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.19
Rot. Bonds7

About 2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione

2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione (PubChem CID 14985618) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione
PubChem CID14985618
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione
SMILESCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIInChI=1S/C20H22N2O2/c1-21(15-16-9-3-2-4-10-16)13-7-8-14-22-19(23)17-11-5-6-12-18(17)20(22)24/h2-6,9-12H,7-8,13-15H2,1H3
InChIKeyOKFVAOMPCAHXHX-UHFFFAOYSA-N
XLogP3.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
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 2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione (CID 14985618) is 2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione is CN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1.
What is the InChIKey of 2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione?
The InChIKey is OKFVAOMPCAHXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-21(15-16-9-3-2-4-10-16)13-7-8-14-22-19(23)17-11-5-6-12-18(17)20(22)24/h2-6,9-12H,7-8,13-15H2,1H3.
What are the key properties of 2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione?
2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione has a molecular weight of 322.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(methyl)amino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 14985618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).