3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide

C17H22N4O4 — CID 46439877

IUPAC3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
SMILESCN(Cc1cccc([N+](=O)[O-])c1)C(=O)CCc1nc(C(C)(C)C)no1
InChIInChI=1S/C17H22N4O4/c1-17(2,3)16-18-14(25-19-16)8-9-15(22)20(4)11-12-6-5-7-13(10-12)21(23)24/h5-7,10H,8-9,11H2,1-4H3
InChIKeyVGZHQZSSQCGBMR-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.87
Rot. Bonds6

About 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide (PubChem CID 46439877) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
PubChem CID46439877
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
SMILESCN(Cc1cccc([N+](=O)[O-])c1)C(=O)CCc1nc(C(C)(C)C)no1
InChIInChI=1S/C17H22N4O4/c1-17(2,3)16-18-14(25-19-16)8-9-15(22)20(4)11-12-6-5-7-13(10-12)21(23)24/h5-7,10H,8-9,11H2,1-4H3
InChIKeyVGZHQZSSQCGBMR-UHFFFAOYSA-N
XLogP2.87
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.87
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

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86982425
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide
CID 38496583
2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9076794
6-chloro-N-methyl-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide
CID 62234937
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide
CID 27336067
methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate
CID 47072634
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55491882
N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide
CID 46404872
N-[(3-fluorophenyl)methyl]-3-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 137026778
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide (CID 46439877) is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide.
What is the SMILES notation for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The canonical SMILES for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide is CN(Cc1cccc([N+](=O)[O-])c1)C(=O)CCc1nc(C(C)(C)C)no1.
What is the InChIKey of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The InChIKey is VGZHQZSSQCGBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-17(2,3)16-18-14(25-19-16)8-9-15(22)20(4)11-12-6-5-7-13(10-12)21(23)24/h5-7,10H,8-9,11H2,1-4H3.
What are the key properties of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide?
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide has a molecular weight of 346.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 46439877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).