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

C23H26N4O4 — CID 83281472

IUPACN-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
SMILESCCC(C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)CCc1ccccc1
InChIInChI=1S/C23H26N4O4/c1-3-17(2)26(22(28)13-12-18-8-5-4-6-9-18)15-14-21-24-23(25-31-21)19-10-7-11-20(16-19)27(29)30/h4-11,16-17H,3,12-15H2,1-2H3
InChIKeyUBVKHWDNXCNLHI-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.45
Rot. Bonds10

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

N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide (PubChem CID 83281472) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
PubChem CID83281472
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
SMILESCCC(C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)CCc1ccccc1
InChIInChI=1S/C23H26N4O4/c1-3-17(2)26(22(28)13-12-18-8-5-4-6-9-18)15-14-21-24-23(25-31-21)19-10-7-11-20(16-19)27(29)30/h4-11,16-17H,3,12-15H2,1-2H3
InChIKeyUBVKHWDNXCNLHI-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
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-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83280228
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxy-N-propan-2-ylacetamide
CID 83280324
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide
CID 83281479
2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide
CID 83280330
3-phenyl-N-(1-phenylethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 83281075
N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83281470
N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide
CID 83281668
(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]-3-phenyl-N-propylprop-2-enamide
CID 171136530
N-butan-2-yl-N-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83284747

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide (CID 83281472) is N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide is CCC(C)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)CCc1ccccc1.
What is the InChIKey of N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide?
The InChIKey is UBVKHWDNXCNLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-3-17(2)26(22(28)13-12-18-8-5-4-6-9-18)15-14-21-24-23(25-31-21)19-10-7-11-20(16-19)27(29)30/h4-11,16-17H,3,12-15H2,1-2H3.
What are the key properties of N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide?
N-butan-2-yl-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 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 83281472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).