4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide

C18H16N4O4 — CID 56544763

IUPAC4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide
SMILESCCc1ccc(-c2cc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)on2)cc1
InChIInChI=1S/C18H16N4O4/c1-2-11-3-5-12(6-4-11)15-10-17(26-21-15)20-18(23)13-7-8-14(19)16(9-13)22(24)25/h3-10H,2,19H2,1H3,(H,20,23)
InChIKeyYPUJYBUQXSGLNC-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.65
Rot. Bonds5

About 4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide

4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide (PubChem CID 56544763) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide
PubChem CID56544763
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide
SMILESCCc1ccc(-c2cc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)on2)cc1
InChIInChI=1S/C18H16N4O4/c1-2-11-3-5-12(6-4-11)15-10-17(26-21-15)20-18(23)13-7-8-14(19)16(9-13)22(24)25/h3-10H,2,19H2,1H3,(H,20,23)
InChIKeyYPUJYBUQXSGLNC-UHFFFAOYSA-N
XLogP3.65
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]benzamide
CID 56529985
3,5-diacetamido-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]benzamide
CID 56544955
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 56530016
methyl 2-[4-[[3-(4-ethylphenyl)-1,2-oxazol-5-yl]carbamoyl]-2-methoxyphenoxy]acetate
CID 56570036
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
N-[2-[[3-(4-ethylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 56544921
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 56544885
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 7918098
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-2,5-difluorobenzamide
CID 56569806
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115885265
5-bromo-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-methylfuran-2-carboxamide
CID 56570434
2-nitro-N-(3-phenyl-1,2-oxazol-5-yl)benzamide
CID 3027130

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide (CID 56544763) is 4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide is CCc1ccc(-c2cc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)on2)cc1.
What is the InChIKey of 4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide?
The InChIKey is YPUJYBUQXSGLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-2-11-3-5-12(6-4-11)15-10-17(26-21-15)20-18(23)13-7-8-14(19)16(9-13)22(24)25/h3-10H,2,19H2,1H3,(H,20,23).
What are the key properties of 4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide?
4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide has a molecular weight of 352.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 56544763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).