N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide

C23H26N4O6 — CID 83281470

IUPACN-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
SMILESCCC(C)N(CCc1nc(-c2cc(OC)cc(OC)c2)no1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H26N4O6/c1-5-15(2)26(23(28)16-7-6-8-18(11-16)27(29)30)10-9-21-24-22(25-33-21)17-12-19(31-3)14-20(13-17)32-4/h6-8,11-15H,5,9-10H2,1-4H3
InChIKeyJLFJXGRJMLEBNE-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.15
Rot. Bonds10

About N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide

N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide (PubChem CID 83281470) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
PubChem CID83281470
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC NameN-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
SMILESCCC(C)N(CCc1nc(-c2cc(OC)cc(OC)c2)no1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H26N4O6/c1-5-15(2)26(23(28)16-7-6-8-18(11-16)27(29)30)10-9-21-24-22(25-33-21)17-12-19(31-3)14-20(13-17)32-4/h6-8,11-15H,5,9-10H2,1-4H3
InChIKeyJLFJXGRJMLEBNE-UHFFFAOYSA-N
XLogP4.15
TPSA120.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-N-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83284747
N-[(2R)-butan-2-yl]-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylbutanamide
CID 98372425
N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288442
N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83281472
N-butan-2-yl-N-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83284745
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide
CID 83280213
2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide
CID 83280330
N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide
CID 83286824
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxy-N-propan-2-ylacetamide
CID 83280324
4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288824
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The IUPAC name of N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide (CID 83281470) is N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide is CCC(C)N(CCc1nc(-c2cc(OC)cc(OC)c2)no1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The InChIKey is JLFJXGRJMLEBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-5-15(2)26(23(28)16-7-6-8-18(11-16)27(29)30)10-9-21-24-22(25-33-21)17-12-19(31-3)14-20(13-17)32-4/h6-8,11-15H,5,9-10H2,1-4H3.
What are the key properties of N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide has a molecular weight of 454.48 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 83281470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).