N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide

C21H20N4O5 — CID 8874592

IUPACN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C21H20N4O5/c1-4-12-24(21(26)17-6-5-7-18(14(17)2)25(27)28)13-19-22-20(23-30-19)15-8-10-16(29-3)11-9-15/h4-11H,1,12-13H2,2-3H3
InChIKeyBIOPXVHAZRRCQV-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.79
Rot. Bonds8

About N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide

N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide (PubChem CID 8874592) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide
PubChem CID8874592
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC NameN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C21H20N4O5/c1-4-12-24(21(26)17-6-5-7-18(14(17)2)25(27)28)13-19-22-20(23-30-19)15-8-10-16(29-3)11-9-15/h4-11H,1,12-13H2,2-3H3
InChIKeyBIOPXVHAZRRCQV-UHFFFAOYSA-N
XLogP3.79
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-N-prop-2-enylfuran-3-carboxamide
CID 6462227
2,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8836015
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-prop-2-enoxy-N-prop-2-enylbenzamide
CID 8895053
3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
CID 8895882
2-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8835731
3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide
CID 8874467
2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 8836750
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 46274716
5-chloro-2-methoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8875248
N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8874577
3-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8835655
N-cyclohexyl-2-methyl-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 8874575

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide (CID 8874592) is N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide is C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide?
The InChIKey is BIOPXVHAZRRCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-4-12-24(21(26)17-6-5-7-18(14(17)2)25(27)28)13-19-22-20(23-30-19)15-8-10-16(29-3)11-9-15/h4-11H,1,12-13H2,2-3H3.
What are the key properties of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide?
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide has a molecular weight of 408.41 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 8874592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).