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

C21H21ClN4O4 — CID 83280213

IUPACN-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCC(C)CN(CCc1nc(-c2cccc(Cl)c2)no1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21ClN4O4/c1-14(2)13-25(21(27)16-6-4-8-18(12-16)26(28)29)10-9-19-23-20(24-30-19)15-5-3-7-17(22)11-15/h3-8,11-12,14H,9-10,13H2,1-2H3
InChIKeyDFRSKUNBCUFHMW-UHFFFAOYSA-N
MW428.88 g/mol
LogP4.64
Rot. Bonds8

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

N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide (PubChem CID 83280213) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide
PubChem CID83280213
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC NameN-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCC(C)CN(CCc1nc(-c2cccc(Cl)c2)no1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21ClN4O4/c1-14(2)13-25(21(27)16-6-4-8-18(12-16)26(28)29)10-9-19-23-20(24-30-19)15-5-3-7-17(22)11-15/h3-8,11-12,14H,9-10,13H2,1-2H3
InChIKeyDFRSKUNBCUFHMW-UHFFFAOYSA-N
XLogP4.64
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.64
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'}

Analyze N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288824
N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83280228
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-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide
CID 83280330
N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 83277253
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049
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-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 42808968
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylpropanamide
CID 83281923
(2R)-2-amino-N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
CID 119326200
2-chloro-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 83288780
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylthiophene-2-carboxamide
CID 83280374

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide?
The IUPAC name of N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide (CID 83280213) is N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide?
The canonical SMILES for N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide is CC(C)CN(CCc1nc(-c2cccc(Cl)c2)no1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide?
The InChIKey is DFRSKUNBCUFHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-14(2)13-25(21(27)16-6-4-8-18(12-16)26(28)29)10-9-19-23-20(24-30-19)15-5-3-7-17(22)11-15/h3-8,11-12,14H,9-10,13H2,1-2H3.
What are the key properties of N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide?
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide has a molecular weight of 428.88 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 83280213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).