4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide

C22H24N4O4 — CID 83288824

IUPAC4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)N(CCc2nc(-c3cccc([N+](=O)[O-])c3)no2)CC(C)C)cc1
InChIInChI=1S/C22H24N4O4/c1-15(2)14-25(22(27)17-9-7-16(3)8-10-17)12-11-20-23-21(24-30-20)18-5-4-6-19(13-18)26(28)29/h4-10,13,15H,11-12,14H2,1-3H3
InChIKeySJHGQPQSYWHNCR-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.29
Rot. Bonds8

About 4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide

4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (PubChem CID 83288824) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
PubChem CID83288824
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)N(CCc2nc(-c3cccc([N+](=O)[O-])c3)no2)CC(C)C)cc1
InChIInChI=1S/C22H24N4O4/c1-15(2)14-25(22(27)17-9-7-16(3)8-10-17)12-11-20-23-21(24-30-20)18-5-4-6-19(13-18)26(28)29/h4-10,13,15H,11-12,14H2,1-3H3
InChIKeySJHGQPQSYWHNCR-UHFFFAOYSA-N
XLogP4.29
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.29
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

N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide
CID 83280213
4-methyl-N-(2-methylpropyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 42808968
N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83280228
4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide
CID 91635629
N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide
CID 83286824
2-chloro-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 83288780
2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide
CID 83280330
N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288442
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylpropanamide
CID 83281923
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-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 83280239

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The IUPAC name of 4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (CID 83288824) is 4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The canonical SMILES for 4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is Cc1ccc(C(=O)N(CCc2nc(-c3cccc([N+](=O)[O-])c3)no2)CC(C)C)cc1.
What is the InChIKey of 4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The InChIKey is SJHGQPQSYWHNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-15(2)14-25(22(27)17-9-7-16(3)8-10-17)12-11-20-23-21(24-30-20)18-5-4-6-19(13-18)26(28)29/h4-10,13,15H,11-12,14H2,1-3H3.
What are the key properties of 4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide has a molecular weight of 408.46 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 83288824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).