N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide

C26H23N3O5 — CID 23972555

IUPACN-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide
SMILESCc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C26H23N3O5/c1-18-10-12-21(13-11-18)28-24(30)17-23(26(28)32)27(15-14-19-6-3-2-4-7-19)25(31)20-8-5-9-22(16-20)29(33)34/h2-13,16,23H,14-15,17H2,1H3
InChIKeyUYZHWWIMKTTZCS-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.92
Rot. Bonds7

About N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide

N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide (PubChem CID 23972555) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide
PubChem CID23972555
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC NameN-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide
SMILESCc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C26H23N3O5/c1-18-10-12-21(13-11-18)28-24(30)17-23(26(28)32)27(15-14-19-6-3-2-4-7-19)25(31)20-8-5-9-22(16-20)29(33)34/h2-13,16,23H,14-15,17H2,1H3
InChIKeyUYZHWWIMKTTZCS-UHFFFAOYSA-N
XLogP3.92
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23888543
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25046459
[4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23944531
ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23944573
N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23860772
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]-4-methylbenzamide
CID 23803625
3,3-dimethyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 23743856
N-[2-(3-chlorophenyl)ethyl]-2-methyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23803579
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-methoxy-N-(2-phenylethyl)benzamide
CID 23860685
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-N-(2-phenylethyl)benzamide
CID 23832245
N-[2-(3-chlorophenyl)ethyl]-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-4-methylbenzamide
CID 25046468
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25037176

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide?
The IUPAC name of N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide (CID 23972555) is N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide is Cc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide?
The InChIKey is UYZHWWIMKTTZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-18-10-12-21(13-11-18)28-24(30)17-23(26(28)32)27(15-14-19-6-3-2-4-7-19)25(31)20-8-5-9-22(16-20)29(33)34/h2-13,16,23H,14-15,17H2,1H3.
What are the key properties of N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide?
N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide has a molecular weight of 457.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 23972555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).