N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C19H17N3O6 — CID 1115318

IUPACN-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCCOc1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C19H17N3O6/c1-2-28-13-8-6-12(7-9-13)20-16(23)10-11-21-18(24)14-4-3-5-15(22(26)27)17(14)19(21)25/h3-9H,2,10-11H2,1H3,(H,20,23)
InChIKeySUJAPIQBDHTBJQ-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.62
Rot. Bonds7

About N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 1115318) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID1115318
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC NameN-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCCOc1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C19H17N3O6/c1-2-28-13-8-6-12(7-9-13)20-16(23)10-11-21-18(24)14-4-3-5-15(22(26)27)17(14)19(21)25/h3-9H,2,10-11H2,1H3,(H,20,23)
InChIKeySUJAPIQBDHTBJQ-UHFFFAOYSA-N
XLogP2.62
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19170047
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1189023
N-(3-cyanophenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7930040
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
2-(4-ethoxyphenoxy)ethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3318330
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2447855
N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839559
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7959076
N-(5-fluoro-2-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7777742

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 1115318) is N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is CCOc1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is SUJAPIQBDHTBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-2-28-13-8-6-12(7-9-13)20-16(23)10-11-21-18(24)14-4-3-5-15(22(26)27)17(14)19(21)25/h3-9H,2,10-11H2,1H3,(H,20,23).
What are the key properties of N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 383.36 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 1115318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).