N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide

C23H19N3O5 — CID 1256188

IUPACN-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
SMILESCc1cc(C)cc(-c2nc3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3o2)c1
InChIInChI=1S/C23H19N3O5/c1-14-9-15(2)11-16(10-14)23-25-18-12-17(7-8-20(18)31-23)24-22(27)13-30-21-6-4-3-5-19(21)26(28)29/h3-12H,13H2,1-2H3,(H,24,27)
InChIKeyVWAFLBRIBCQNJA-UHFFFAOYSA-N
MW417.42 g/mol
LogP5.04
Rot. Bonds6

About N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide

N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide (PubChem CID 1256188) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
PubChem CID1256188
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC NameN-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
SMILESCc1cc(C)cc(-c2nc3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3o2)c1
InChIInChI=1S/C23H19N3O5/c1-14-9-15(2)11-16(10-14)23-25-18-12-17(7-8-20(18)31-23)24-22(27)13-30-21-6-4-3-5-19(21)26(28)29/h3-12H,13H2,1-2H3,(H,24,27)
InChIKeyVWAFLBRIBCQNJA-UHFFFAOYSA-N
XLogP5.04
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 55.04
H-Bond Donors ≤ 51
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'}

Analyze N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide 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

N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 1364476
2-(2-nitrophenoxy)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 23827426
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
CID 21214903
2-(3,5-dimethylphenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 1335782
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 2235080
N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]-2-naphthalen-2-yloxyacetamide
CID 2281677
2-(2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 29246489
2-(2,4-dimethylphenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide
CID 1362324
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17115144
N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide
CID 8698014
N-(3,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500616
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-phenoxyacetamide
CID 17092656

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide (CID 1256188) is N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide is Cc1cc(C)cc(-c2nc3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3o2)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is VWAFLBRIBCQNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-14-9-15(2)11-16(10-14)23-25-18-12-17(7-8-20(18)31-23)24-22(27)13-30-21-6-4-3-5-19(21)26(28)29/h3-12H,13H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide?
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 417.42 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 1256188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).