(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide

C21H20N2O4 — CID 78775883

IUPAC(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(OCC#N)cc1
InChIInChI=1S/C21H20N2O4/c1-23(15-17-4-8-19-20(14-17)27-13-12-26-19)21(24)9-5-16-2-6-18(7-3-16)25-11-10-22/h2-9,14H,11-13,15H2,1H3/b9-5+
InChIKeyDTAFMBOFBBZYAM-WEVVVXLNSA-N
MW364.40 g/mol
LogP3.03
Rot. Bonds6

About (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide

(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide (PubChem CID 78775883) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
PubChem CID78775883
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(OCC#N)cc1
InChIInChI=1S/C21H20N2O4/c1-23(15-17-4-8-19-20(14-17)27-13-12-26-19)21(24)9-5-16-2-6-18(7-3-16)25-11-10-22/h2-9,14H,11-13,15H2,1H3/b9-5+
InChIKeyDTAFMBOFBBZYAM-WEVVVXLNSA-N
XLogP3.03
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26909206
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 39920215
4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966120
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 43010546
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetonitrile
CID 23850252
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 30549125
(E)-3-[4-(cyanomethoxy)phenyl]-N-cyclohexyl-N-methylprop-2-enamide
CID 46542781
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide
CID 56808077
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17422251
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 43055213
(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 26534654

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide (CID 78775883) is (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(OCC#N)cc1.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
The InChIKey is DTAFMBOFBBZYAM-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-23(15-17-4-8-19-20(14-17)27-13-12-26-19)21(24)9-5-16-2-6-18(7-3-16)25-11-10-22/h2-9,14H,11-13,15H2,1H3/b9-5+.
What are the key properties of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide has a molecular weight of 364.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide is sourced from PubChem (CID 78775883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).