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

C21H22N4O4 — CID 91635629

IUPAC4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide
SMILESCCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22N4O4/c1-3-13-24(21(26)17-6-4-15(2)5-7-17)14-12-19-22-20(23-29-19)16-8-10-18(11-9-16)25(27)28/h4-11H,3,12-14H2,1-2H3
InChIKeyXZZADESCNZTJLM-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.05
Rot. Bonds8

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

4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide (PubChem CID 91635629) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide
PubChem CID91635629
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide
SMILESCCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22N4O4/c1-3-13-24(21(26)17-6-4-15(2)5-7-17)14-12-19-22-20(23-29-19)16-8-10-18(11-9-16)25(27)28/h4-11H,3,12-14H2,1-2H3
InChIKeyXZZADESCNZTJLM-UHFFFAOYSA-N
XLogP4.05
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.05
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-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288442
4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288824
N-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methyl-N-propylbenzamide
CID 83277422
N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 90488582
N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxy-N-propylacetamide
CID 90488564
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
N-cyclohexyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 8836075
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide
CID 3748253
4-methyl-N-(2-methylpropyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 42808968
N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 90488573
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide
CID 83286824

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide?
The IUPAC name of 4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide (CID 91635629) is 4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide.
What is the SMILES notation for 4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide?
The canonical SMILES for 4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide is CCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide?
The InChIKey is XZZADESCNZTJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-3-13-24(21(26)17-6-4-15(2)5-7-17)14-12-19-22-20(23-29-19)16-8-10-18(11-9-16)25(27)28/h4-11H,3,12-14H2,1-2H3.
What are the key properties of 4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide?
4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide has a molecular weight of 394.43 g/mol, XLogP of 4.05, 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-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide is sourced from PubChem (CID 91635629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).