2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione

C20H21N3O4 — CID 14985630

IUPAC2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione
SMILESCN(CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIInChI=1S/C20H21N3O4/c1-21(14-15-7-3-2-4-8-15)11-5-6-12-22-19(24)17-10-9-16(23(26)27)13-18(17)20(22)25/h2-4,7-10,13H,5-6,11-12,14H2,1H3
InChIKeyNSBSWSACUXFVFK-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.10
Rot. Bonds8

About 2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione

2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione (PubChem CID 14985630) has the molecular formula C20H21N3O4 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione
PubChem CID14985630
Molecular FormulaC20H21N3O4
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Name2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione
SMILESCN(CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIInChI=1S/C20H21N3O4/c1-21(14-15-7-3-2-4-8-15)11-5-6-12-22-19(24)17-10-9-16(23(26)27)13-18(17)20(22)25/h2-4,7-10,13H,5-6,11-12,14H2,1H3
InChIKeyNSBSWSACUXFVFK-UHFFFAOYSA-N
XLogP3.10
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione (CID 14985630) is 2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione is CN(CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1.
What is the InChIKey of 2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione?
The InChIKey is NSBSWSACUXFVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-21(14-15-7-3-2-4-8-15)11-5-6-12-22-19(24)17-10-9-16(23(26)27)13-18(17)20(22)25/h2-4,7-10,13H,5-6,11-12,14H2,1H3.
What are the key properties of 2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione?
2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione has a molecular weight of 367.40 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 14985630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).