2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide

C20H19ClN4O4 — CID 83280330

IUPAC2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccccc1Cl
InChIInChI=1S/C20H19ClN4O4/c1-13(2)24(20(26)16-8-3-4-9-17(16)21)11-10-18-22-19(23-29-18)14-6-5-7-15(12-14)25(27)28/h3-9,12-13H,10-11H2,1-2H3
InChIKeyAKBCDJHRRRIZID-UHFFFAOYSA-N
MW414.85 g/mol
LogP4.39
Rot. Bonds7

About 2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide

2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide (PubChem CID 83280330) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide
PubChem CID83280330
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccccc1Cl
InChIInChI=1S/C20H19ClN4O4/c1-13(2)24(20(26)16-8-3-4-9-17(16)21)11-10-18-22-19(23-29-18)14-6-5-7-15(12-14)25(27)28/h3-9,12-13H,10-11H2,1-2H3
InChIKeyAKBCDJHRRRIZID-UHFFFAOYSA-N
XLogP4.39
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 54.39
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-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxy-N-propan-2-ylacetamide
CID 83280324
N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83281472
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-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288824
N-butan-2-yl-2-chloro-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288758
N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83280228
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylthiophene-2-carboxamide
CID 83280374
2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide
CID 17382619
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-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83281470
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 6494665

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide (CID 83280330) is 2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide is CC(C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide?
The InChIKey is AKBCDJHRRRIZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-13(2)24(20(26)16-8-3-4-9-17(16)21)11-10-18-22-19(23-29-18)14-6-5-7-15(12-14)25(27)28/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide?
2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide has a molecular weight of 414.85 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 83280330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).