N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide

C25H20N4O8 — CID 3377075

IUPACN-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide
SMILESCCOc1ccccc1N(CCN1C(=O)c2ccccc2C1=O)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C25H20N4O8/c1-2-37-22-10-6-5-9-21(22)26(11-12-27-24(31)19-7-3-4-8-20(19)25(27)32)23(30)16-13-17(28(33)34)15-18(14-16)29(35)36/h3-10,13-15H,2,11-12H2,1H3
InChIKeyWQGWAZQIWRPHMG-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.84
Rot. Bonds9

About N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide

N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide (PubChem CID 3377075) has the molecular formula C25H20N4O8 and a molecular weight of 504.46 g/mol. Its IUPAC name is N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide
PubChem CID3377075
Molecular FormulaC25H20N4O8
Molecular Weight504.46 g/mol
Exact Mass504.13
IUPAC NameN-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide
SMILESCCOc1ccccc1N(CCN1C(=O)c2ccccc2C1=O)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C25H20N4O8/c1-2-37-22-10-6-5-9-21(22)26(11-12-27-24(31)19-7-3-4-8-20(19)25(27)32)23(30)16-13-17(28(33)34)15-18(14-16)29(35)36/h3-10,13-15H,2,11-12H2,1H3
InChIKeyWQGWAZQIWRPHMG-UHFFFAOYSA-N
XLogP3.84
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-fluoro-N-(2-methoxyphenyl)benzamide
CID 4682355
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide
CID 3946893
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide
CID 5126405
N-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-ethoxyphenyl)-2-fluorobenzamide
CID 4282369
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 3520660
4-(diethylsulfamoyl)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-ethoxyphenyl)benzamide
CID 3383532
N-(2-ethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1300340
2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione
CID 119128857
N-[(1,3-dioxoisoindol-2-yl)methyl]-3,5-dimethoxy-N-(2-methoxyphenyl)benzamide
CID 2332485
4-bromo-N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)benzamide
CID 4015913
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide
CID 4036482
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide (CID 3377075) is N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide is CCOc1ccccc1N(CCN1C(=O)c2ccccc2C1=O)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide?
The InChIKey is WQGWAZQIWRPHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O8/c1-2-37-22-10-6-5-9-21(22)26(11-12-27-24(31)19-7-3-4-8-20(19)25(27)32)23(30)16-13-17(28(33)34)15-18(14-16)29(35)36/h3-10,13-15H,2,11-12H2,1H3.
What are the key properties of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide?
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide has a molecular weight of 504.46 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(2-ethoxyphenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 3377075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).