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

C23H26N4O5 — CID 83281668

IUPACN-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide
SMILESCCCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COCc1ccccc1
InChIInChI=1S/C23H26N4O5/c1-2-3-13-26(22(28)17-31-16-18-8-5-4-6-9-18)14-12-21-24-23(25-32-21)19-10-7-11-20(15-19)27(29)30/h4-11,15H,2-3,12-14,16-17H2,1H3
InChIKeyPAEDERVODDHZHY-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.03
Rot. Bonds12

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

N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide (PubChem CID 83281668) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide
PubChem CID83281668
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC NameN-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide
SMILESCCCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COCc1ccccc1
InChIInChI=1S/C23H26N4O5/c1-2-3-13-26(22(28)17-31-16-18-8-5-4-6-9-18)14-12-21-24-23(25-32-21)19-10-7-11-20(15-19)27(29)30/h4-11,15H,2-3,12-14,16-17H2,1H3
InChIKeyPAEDERVODDHZHY-UHFFFAOYSA-N
XLogP4.03
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxy-N-propylacetamide
CID 90488564
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxy-N-propan-2-ylacetamide
CID 83280324
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylpropanamide
CID 83281923
N-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-phenylethyl)-2-phenylmethoxyacetamide
CID 83284666
N-benzyl-2-phenylmethoxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 83289891
N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83280228
N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83281472
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylprop-2-enamide
CID 171136530
N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-phenylethyl)-2-phenylmethoxyacetamide
CID 83283230
(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-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 90488573

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide?
The IUPAC name of N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide (CID 83281668) is N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide.
What is the SMILES notation for N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide?
The canonical SMILES for N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide is CCCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)COCc1ccccc1.
What is the InChIKey of N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide?
The InChIKey is PAEDERVODDHZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-2-3-13-26(22(28)17-31-16-18-8-5-4-6-9-18)14-12-21-24-23(25-32-21)19-10-7-11-20(15-19)27(29)30/h4-11,15H,2-3,12-14,16-17H2,1H3.
What are the key properties of N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide?
N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide has a molecular weight of 438.48 g/mol, XLogP of 4.03, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide is sourced from PubChem (CID 83281668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).