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

C22H24N4O4 — CID 83288442

IUPACN-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESCCC(C)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24N4O4/c1-4-16(3)25(22(27)18-7-5-15(2)6-8-18)14-13-20-23-21(24-30-20)17-9-11-19(12-10-17)26(28)29/h5-12,16H,4,13-14H2,1-3H3
InChIKeyNNAJONBHUPHARU-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.44
Rot. Bonds8

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

N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (PubChem CID 83288442) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
PubChem CID83288442
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESCCC(C)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24N4O4/c1-4-16(3)25(22(27)18-7-5-15(2)6-8-18)14-13-20-23-21(24-30-20)17-9-11-19(12-10-17)26(28)29/h5-12,16H,4,13-14H2,1-3H3
InChIKeyNNAJONBHUPHARU-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
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

4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide
CID 91635629
N-butan-2-yl-2-chloro-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288758
N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83281470
4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288824
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 174698707
N-cyclohexyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 8836075
N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83281472
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide
CID 3748253
N-butan-2-yl-N-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83284747
4-methyl-N-(2-methylpropyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 42808968
N-butan-2-yl-N-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83284745

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The IUPAC name of N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (CID 83288442) is N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is CCC(C)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The InChIKey is NNAJONBHUPHARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-4-16(3)25(22(27)18-7-5-15(2)6-8-18)14-13-20-23-21(24-30-20)17-9-11-19(12-10-17)26(28)29/h5-12,16H,4,13-14H2,1-3H3.
What are the key properties of N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide has a molecular weight of 408.46 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 83288442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).