N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide

C21H21N3O2 — CID 71951743

IUPACN-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
SMILESCCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C21H21N3O2/c1-3-24(20(25)13-12-17-9-5-4-6-10-17)15-19-22-21(23-26-19)18-11-7-8-16(2)14-18/h4-14H,3,15H2,1-2H3
InChIKeyHWKFCXUEIGKMRA-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.11
Rot. Bonds6

About N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide

N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 71951743) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
PubChem CID71951743
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
SMILESCCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C21H21N3O2/c1-3-24(20(25)13-12-17-9-5-4-6-10-17)15-19-22-21(23-26-19)18-11-7-8-16(2)14-18/h4-14H,3,15H2,1-2H3
InChIKeyHWKFCXUEIGKMRA-UHFFFAOYSA-N
XLogP4.11
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-naphthalen-1-ylacetamide
CID 7694093
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 71951744
3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
CID 171139463
N-ethyl-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835940
(E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide
CID 12004936
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylprop-2-enamide
CID 171136530
3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride
CID 119911331
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 8875038
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-prop-2-ynoxybenzamide
CID 40772017
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 8874982
(E)-3-(4-methoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 50874817
ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
CID 86854175

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide (CID 71951743) is N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide is CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)C=Cc1ccccc1.
What is the InChIKey of N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is HWKFCXUEIGKMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-24(20(25)13-12-17-9-5-4-6-10-17)15-19-22-21(23-26-19)18-11-7-8-16(2)14-18/h4-14H,3,15H2,1-2H3.
What are the key properties of N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide?
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71951743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).