2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide

C21H21N3O4 — CID 110632792

IUPAC2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
SMILESCc1ccc(-c2nc(CC(=O)NCCc3ccc([N+](=O)[O-])cc3)c(C)o2)cc1
InChIInChI=1S/C21H21N3O4/c1-14-3-7-17(8-4-14)21-23-19(15(2)28-21)13-20(25)22-12-11-16-5-9-18(10-6-16)24(26)27/h3-10H,11-13H2,1-2H3,(H,22,25)
InChIKeyAODJFOVZOVQEGX-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.77
Rot. Bonds7

About 2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide

2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide (PubChem CID 110632792) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
PubChem CID110632792
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
SMILESCc1ccc(-c2nc(CC(=O)NCCc3ccc([N+](=O)[O-])cc3)c(C)o2)cc1
InChIInChI=1S/C21H21N3O4/c1-14-3-7-17(8-4-14)21-23-19(15(2)28-21)13-20(25)22-12-11-16-5-9-18(10-6-16)24(26)27/h3-10H,11-13H2,1-2H3,(H,22,25)
InChIKeyAODJFOVZOVQEGX-UHFFFAOYSA-N
XLogP3.77
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51336690
2-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]acetamide
CID 110632482
N-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]acetamide
CID 110415002
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-pyridin-4-ylethyl)acetamide
CID 121359791
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 20860684
N-(cyclopentylmethyl)-2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110627528
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110627062
2-(4-acetamidophenyl)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 14180969
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]acetamide
CID 110632372
N-[(2-methyl-1H-indol-5-yl)methyl]-2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110613506
N-[2-(3-methoxyphenyl)ethyl]-2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110411406

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The IUPAC name of 2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide (CID 110632792) is 2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The canonical SMILES for 2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide is Cc1ccc(-c2nc(CC(=O)NCCc3ccc([N+](=O)[O-])cc3)c(C)o2)cc1.
What is the InChIKey of 2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The InChIKey is AODJFOVZOVQEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-3-7-17(8-4-14)21-23-19(15(2)28-21)13-20(25)22-12-11-16-5-9-18(10-6-16)24(26)27/h3-10H,11-13H2,1-2H3,(H,22,25).
What are the key properties of 2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide has a molecular weight of 379.42 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide is sourced from PubChem (CID 110632792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).