N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide

C24H18N4O6 — CID 34311901

IUPACN-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
SMILESCc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIInChI=1S/C24H18N4O6/c1-14-5-4-6-15(11-14)25-22(30)18-7-2-3-8-20(18)26-21(29)13-27-23(31)17-10-9-16(28(33)34)12-19(17)24(27)32/h2-12H,13H2,1H3,(H,25,30)(H,26,29)
InChIKeyPEZBUCYXQQQELI-UHFFFAOYSA-N
MW458.43 g/mol
LogP3.39
Rot. Bonds6

About N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide

N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide (PubChem CID 34311901) has the molecular formula C24H18N4O6 and a molecular weight of 458.43 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
PubChem CID34311901
Molecular FormulaC24H18N4O6
Molecular Weight458.43 g/mol
Exact Mass458.12
IUPAC NameN-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
SMILESCc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIInChI=1S/C24H18N4O6/c1-14-5-4-6-15(11-14)25-22(30)18-7-2-3-8-20(18)26-21(29)13-27-23(31)17-10-9-16(28(33)34)12-19(17)24(27)32/h2-12H,13H2,1H3,(H,25,30)(H,26,29)
InChIKeyPEZBUCYXQQQELI-UHFFFAOYSA-N
XLogP3.39
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
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

2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 8874197
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886
N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2414610
N-(2-methoxy-5-methylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2581330
N-(2-ethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1300340
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 2878056
N-(1,3-dioxo-2-phenylisoindol-4-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2937315
[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate
CID 17341865
2-[[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 9201030
tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917184
ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108931020
N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 17358854

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide?
The IUPAC name of N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide (CID 34311901) is N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide is Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide?
The InChIKey is PEZBUCYXQQQELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O6/c1-14-5-4-6-15(11-14)25-22(30)18-7-2-3-8-20(18)26-21(29)13-27-23(31)17-10-9-16(28(33)34)12-19(17)24(27)32/h2-12H,13H2,1H3,(H,25,30)(H,26,29).
What are the key properties of N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide?
N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide has a molecular weight of 458.43 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide is sourced from PubChem (CID 34311901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).