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

C23H26N4O4 — CID 83280228

IUPACN-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
SMILESCC(C)CN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)CCc1ccccc1
InChIInChI=1S/C23H26N4O4/c1-17(2)16-26(22(28)12-11-18-7-4-3-5-8-18)14-13-21-24-23(25-31-21)19-9-6-10-20(15-19)27(29)30/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyXREQXPOMXRRUBR-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.30
Rot. Bonds10

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

N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide (PubChem CID 83280228) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
PubChem CID83280228
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
SMILESCC(C)CN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)CCc1ccccc1
InChIInChI=1S/C23H26N4O4/c1-17(2)16-26(22(28)12-11-18-7-4-3-5-8-18)14-13-21-24-23(25-31-21)19-9-6-10-20(15-19)27(29)30/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyXREQXPOMXRRUBR-UHFFFAOYSA-N
XLogP4.30
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.30
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]-3-phenyl-N-propylpropanamide
CID 83281923
N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83281472
4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288824
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-methylpropyl)-3-nitrobenzamide
CID 83280213
(E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 91635403
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
N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide
CID 83281668
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylprop-2-enamide
CID 171136530
2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide
CID 83280330
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
3-phenyl-N-(1-phenylethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 83281075

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide?
The IUPAC name of N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide (CID 83280228) is N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide is CC(C)CN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)CCc1ccccc1.
What is the InChIKey of N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide?
The InChIKey is XREQXPOMXRRUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-17(2)16-26(22(28)12-11-18-7-4-3-5-8-18)14-13-21-24-23(25-31-21)19-9-6-10-20(15-19)27(29)30/h3-10,15,17H,11-14,16H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide?
N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide has a molecular weight of 422.49 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 83280228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).