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

C26H24N4O4 — CID 83286824

IUPACN-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide
SMILESCc1cccc(-c2noc(CCN(CCc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C26H24N4O4/c1-19-7-5-10-21(17-19)25-27-24(34-28-25)14-16-29(15-13-20-8-3-2-4-9-20)26(31)22-11-6-12-23(18-22)30(32)33/h2-12,17-18H,13-16H2,1H3
InChIKeyCOJDTKGSWKWBQZ-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.88
Rot. Bonds9

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

N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide (PubChem CID 83286824) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide
PubChem CID83286824
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC NameN-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide
SMILESCc1cccc(-c2noc(CCN(CCc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C26H24N4O4/c1-19-7-5-10-21(17-19)25-27-24(34-28-25)14-16-29(15-13-20-8-3-2-4-9-20)26(31)22-11-6-12-23(18-22)30(32)33/h2-12,17-18H,13-16H2,1H3
InChIKeyCOJDTKGSWKWBQZ-UHFFFAOYSA-N
XLogP4.88
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.88
H-Bond Donors ≤ 50
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'}

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Related Compounds

(E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 91635403
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylpropanamide
CID 83281923
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide
CID 83280213
N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83280228
4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288824
N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83281472
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylprop-2-enamide
CID 171136530
N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide
CID 83281668
N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 83277253
4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide
CID 91635629
3-fluoro-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-phenylethyl)benzamide
CID 83285272
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide
CID 8836810

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide?
The IUPAC name of N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide (CID 83286824) is N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide is Cc1cccc(-c2noc(CCN(CCc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide?
The InChIKey is COJDTKGSWKWBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-19-7-5-10-21(17-19)25-27-24(34-28-25)14-16-29(15-13-20-8-3-2-4-9-20)26(31)22-11-6-12-23(18-22)30(32)33/h2-12,17-18H,13-16H2,1H3.
What are the key properties of N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide?
N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide has a molecular weight of 456.50 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 83286824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).