(E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide

C21H20ClN3O4 — CID 99998559

IUPAC(E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(-c2noc(CN(C)C(=O)/C=C/c3ccc(Cl)cc3)n2)c(OC)c1
InChIInChI=1S/C21H20ClN3O4/c1-25(20(26)11-6-14-4-7-15(22)8-5-14)13-19-23-21(24-29-19)17-10-9-16(27-2)12-18(17)28-3/h4-12H,13H2,1-3H3/b11-6+
InChIKeyBDEQFGAAFYWRSN-IZZDOVSWSA-N
MW413.86 g/mol
LogP4.08
Rot. Bonds7

About (E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide (PubChem CID 99998559) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
PubChem CID99998559
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(-c2noc(CN(C)C(=O)/C=C/c3ccc(Cl)cc3)n2)c(OC)c1
InChIInChI=1S/C21H20ClN3O4/c1-25(20(26)11-6-14-4-7-15(22)8-5-14)13-19-23-21(24-29-19)17-10-9-16(27-2)12-18(17)28-3/h4-12H,13H2,1-3H3/b11-6+
InChIKeyBDEQFGAAFYWRSN-IZZDOVSWSA-N
XLogP4.08
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
CID 99996340
(E)-3-(4-methoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 50874817
(Z)-1-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]methanimine
CID 9353919
(E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 99998569
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methoxyphenoxy)-N-methylbutanamide
CID 132672307
(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 99995976
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide
CID 99998967
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-methylethanamine
CID 75526119
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)-N-methylbutanamide
CID 132671916
(E)-3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 26268813
(E)-3-(1,3-benzodioxol-5-yl)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
CID 99997340
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine
CID 78822364

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide (CID 99998559) is (E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide is COc1ccc(-c2noc(CN(C)C(=O)/C=C/c3ccc(Cl)cc3)n2)c(OC)c1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide?
The InChIKey is BDEQFGAAFYWRSN-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-25(20(26)11-6-14-4-7-15(22)8-5-14)13-19-23-21(24-29-19)17-10-9-16(27-2)12-18(17)28-3/h4-12H,13H2,1-3H3/b11-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide has a molecular weight of 413.86 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 99998559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).