N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide

C26H23N3O5 — CID 2299468

IUPACN-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H23N3O5/c1-18-11-13-20(14-12-18)27(24(30)19-7-6-8-21(17-19)29(33)34)15-4-5-16-28-25(31)22-9-2-3-10-23(22)26(28)32/h2-3,6-14,17H,4-5,15-16H2,1H3
InChIKeyIPGGCLIQQLHICC-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.63
Rot. Bonds8

About N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide

N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide (PubChem CID 2299468) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide
PubChem CID2299468
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC NameN-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H23N3O5/c1-18-11-13-20(14-12-18)27(24(30)19-7-6-8-21(17-19)29(33)34)15-4-5-16-28-25(31)22-9-2-3-10-23(22)26(28)32/h2-3,6-14,17H,4-5,15-16H2,1H3
InChIKeyIPGGCLIQQLHICC-UHFFFAOYSA-N
XLogP4.63
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.63
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 N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-Nitro-N-methylphthalimide
CID 92321
2-[4-(dimethylamino)phenyl]-1H-isoindole-1,3(2H)-dione
CID 748674
2-Butyl-5-nitro-1H-isoindole-1,3(2H)-dione
CID 93297
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
CID 11054136
5-(Dimethylamino)-2-[4-(dimethylamino)phenyl]isoindole-1,3-dione
CID 25270867
1H-Isoindole-1,3(2H)-dione, 5-(dimethylamino)-2-methyl-
CID 657642
1-(4-Nitrobenzoyl)indoline
CID 722560
2-(4-Methylphenyl)isoindolin-1-one
CID 2836108
1h-Isoindole-1,3(2h)-dione, 4-nitro-2-phenyl-
CID 272783
2-[4-(4-phenylpiperazin-1-yl)butyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 600461
1-(3-nitrobenzyl)-1H-indole-2,3-dione
CID 1719768

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide?
The IUPAC name of N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide (CID 2299468) is N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide is Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide?
The InChIKey is IPGGCLIQQLHICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-18-11-13-20(14-12-18)27(24(30)19-7-6-8-21(17-19)29(33)34)15-4-5-16-28-25(31)22-9-2-3-10-23(22)26(28)32/h2-3,6-14,17H,4-5,15-16H2,1H3.
What are the key properties of N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide?
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide has a molecular weight of 457.49 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-(4-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 2299468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).