4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide

C19H18N4O4 — CID 2960627

IUPAC4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O4/c1-13(2)22(19(24)15-8-10-16(11-9-15)23(25)26)12-17-20-18(21-27-17)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyHEOVVGSRBPVPAL-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.70
Rot. Bonds6

About 4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide

4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide (PubChem CID 2960627) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
PubChem CID2960627
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O4/c1-13(2)22(19(24)15-8-10-16(11-9-15)23(25)26)12-17-20-18(21-27-17)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyHEOVVGSRBPVPAL-UHFFFAOYSA-N
XLogP3.70
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.70
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,N-Diethyl-2-{4-[4-(5-ethyl-[1,2,4]oxadiazol-3-yl)-2-fluoro-phenyl]-piperazin-1-yl}-2-phenyl-acetamide
CID 42647046
N,N-diethyl-2-[4-[2-fluoro-4-(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055738
N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055771
N,N-diethyl-2-[4-[2-fluoro-4-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055782
4-tert-butyl-N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(propan-2-yl)benzamide
CID 1266408
N-isopropyl-2-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 2990518
1-(4-{4-[(3-Benzyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}phenyl)ethanone
CID 16188569
N-hydroxy-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
CID 46190609
N-(2-aminophenyl)-4-[[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
CID 118735151
3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 1247926
2-(4-methylanilino)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 71662944
N,N-dimethyl-4-[1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide
CID 45141869

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide (CID 2960627) is 4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide is CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide?
The InChIKey is HEOVVGSRBPVPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-13(2)22(19(24)15-8-10-16(11-9-15)23(25)26)12-17-20-18(21-27-17)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide?
4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide has a molecular weight of 366.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 2960627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).