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

C19H18N4O4 — CID 17354726

IUPACN-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2)cc1
InChIInChI=1S/C19H18N4O4/c1-12-3-6-14(7-4-12)19-21-18(27-22-19)10-9-17(24)20-16-11-15(23(25)26)8-5-13(16)2/h3-8,11H,9-10H2,1-2H3,(H,20,24)
InChIKeyCAIABQBBNYZBMR-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.83
Rot. Bonds6

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

N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 17354726) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID17354726
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC NameN-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2)cc1
InChIInChI=1S/C19H18N4O4/c1-12-3-6-14(7-4-12)19-21-18(27-22-19)10-9-17(24)20-16-11-15(23(25)26)8-5-13(16)2/h3-8,11H,9-10H2,1-2H3,(H,20,24)
InChIKeyCAIABQBBNYZBMR-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
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-(2-methoxy-4-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354703
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide
CID 3748253
N-(2-methyl-5-nitrophenyl)-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
CID 30804051
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100759355
N-(2,5-dimethylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31063914
N-(5-chloro-2-methylphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26692915
N-(2,5-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17450335
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)propanamide
CID 100759349
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 36662990
N-(5-amino-2-methylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 120568275
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)propanamide
CID 3485886
N-(2-methoxy-5-nitrophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17344201

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 17354726) is N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc(-c2noc(CCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2)cc1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is CAIABQBBNYZBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-12-3-6-14(7-4-12)19-21-18(27-22-19)10-9-17(24)20-16-11-15(23(25)26)8-5-13(16)2/h3-8,11H,9-10H2,1-2H3,(H,20,24).
What are the key properties of N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 366.38 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 17354726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).