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'}

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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).