4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide

C25H25N3O5 — CID 3894529

IUPAC4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccccc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H25N3O5/c1-25(2,3)18-13-11-17(12-14-18)24(30)27-20-8-6-7-19(15-20)26-23(29)16-33-22-10-5-4-9-21(22)28(31)32/h4-15H,16H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyQWXATJZIQLUMDC-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.16
Rot. Bonds7

About 4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide

4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide (PubChem CID 3894529) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide
PubChem CID3894529
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccccc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H25N3O5/c1-25(2,3)18-13-11-17(12-14-18)24(30)27-20-8-6-7-19(15-20)26-23(29)16-33-22-10-5-4-9-21(22)28(31)32/h4-15H,16H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyQWXATJZIQLUMDC-UHFFFAOYSA-N
XLogP5.16
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
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'}

Analyze 4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide 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

3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167854
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7789063
N-(3-methylsulfanylphenyl)-2-(2-nitrophenoxy)acetamide
CID 7900288
4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide
CID 3091554
ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717219
N-(4-acetylphenyl)-2-(2-nitrophenoxy)acetamide
CID 717260
4-[[2-(2-nitrophenoxy)acetyl]amino]-N-propylbenzamide
CID 17218797
4-tert-butyl-N-[3-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 46763392
N-(4-tert-butylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7438477
N-[3-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]phenyl]benzamide
CID 17234915
N-(3,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500616
4-tert-butyl-N-[3-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]phenyl]benzamide
CID 46772125

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide (CID 3894529) is 4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccccc3[N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide?
The InChIKey is QWXATJZIQLUMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-25(2,3)18-13-11-17(12-14-18)24(30)27-20-8-6-7-19(15-20)26-23(29)16-33-22-10-5-4-9-21(22)28(31)32/h4-15H,16H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of 4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide?
4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide has a molecular weight of 447.49 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 3894529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).