2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione

C23H27N3O4 — CID 14985638

IUPAC2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione
SMILESCCN(CCCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIInChI=1S/C23H27N3O4/c1-2-24(17-18-10-6-5-7-11-18)14-8-3-4-9-15-25-22(27)20-13-12-19(26(29)30)16-21(20)23(25)28/h5-7,10-13,16H,2-4,8-9,14-15,17H2,1H3
InChIKeyUURLKHJUYCDSMJ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.27
Rot. Bonds11

About 2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione

2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione (PubChem CID 14985638) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione
PubChem CID14985638
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione
SMILESCCN(CCCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIInChI=1S/C23H27N3O4/c1-2-24(17-18-10-6-5-7-11-18)14-8-3-4-9-15-25-22(27)20-13-12-19(26(29)30)16-21(20)23(25)28/h5-7,10-13,16H,2-4,8-9,14-15,17H2,1H3
InChIKeyUURLKHJUYCDSMJ-UHFFFAOYSA-N
XLogP4.27
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione (CID 14985638) is 2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione is CCN(CCCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1.
What is the InChIKey of 2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione?
The InChIKey is UURLKHJUYCDSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-2-24(17-18-10-6-5-7-11-18)14-8-3-4-9-15-25-22(27)20-13-12-19(26(29)30)16-21(20)23(25)28/h5-7,10-13,16H,2-4,8-9,14-15,17H2,1H3.
What are the key properties of 2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione?
2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione has a molecular weight of 409.49 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[benzyl(ethyl)amino]hexyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 14985638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).