N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide

C19H18N4O4 — CID 43974466

IUPACN-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide
SMILESCc1ccc(Cc2nnc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)o2)cc1C
InChIInChI=1S/C19H18N4O4/c1-12-3-4-15(9-13(12)2)11-18-21-22-19(27-18)20-17(24)10-14-5-7-16(8-6-14)23(25)26/h3-9H,10-11H2,1-2H3,(H,20,22,24)
InChIKeyMITADMMVBCDELR-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.37
Rot. Bonds6

About N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide

N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide (PubChem CID 43974466) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide
PubChem CID43974466
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC NameN-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide
SMILESCc1ccc(Cc2nnc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)o2)cc1C
InChIInChI=1S/C19H18N4O4/c1-12-3-4-15(9-13(12)2)11-18-21-22-19(27-18)20-17(24)10-14-5-7-16(8-6-14)23(25)26/h3-9H,10-11H2,1-2H3,(H,20,22,24)
InChIKeyMITADMMVBCDELR-UHFFFAOYSA-N
XLogP3.37
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
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-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 43974404
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 43974208
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 43974430
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43974330
2-(3,4-dimethylphenyl)-N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 16917815
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 43974276
2-(4-methylphenyl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43973334
N-(3,4-dimethylphenyl)-2-(4-nitrophenyl)acetamide
CID 4536667
N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 16917816
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzamide
CID 41179036
5-bromo-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
CID 43974245
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 43974462

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide (CID 43974466) is N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide is Cc1ccc(Cc2nnc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)o2)cc1C.
What is the InChIKey of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide?
The InChIKey is MITADMMVBCDELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-12-3-4-15(9-13(12)2)11-18-21-22-19(27-18)20-17(24)10-14-5-7-16(8-6-14)23(25)26/h3-9H,10-11H2,1-2H3,(H,20,22,24).
What are the key properties of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide?
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide has a molecular weight of 366.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 43974466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).