(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide

C20H21NO3 — CID 9227951

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide
SMILESCc1ccc(CN(C)C(=O)/C=C/c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C20H21NO3/c1-14-4-7-17(15(2)10-14)12-21(3)20(22)9-6-16-5-8-18-19(11-16)24-13-23-18/h4-11H,12-13H2,1-3H3/b9-6+
InChIKeyHDVYUZUPDIYZMJ-RMKNXTFCSA-N
MW323.39 g/mol
LogP3.70
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide (PubChem CID 9227951) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide
PubChem CID9227951
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide
SMILESCc1ccc(CN(C)C(=O)/C=C/c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C20H21NO3/c1-14-4-7-17(15(2)10-14)12-21(3)20(22)9-6-16-5-8-18-19(11-16)24-13-23-18/h4-11H,12-13H2,1-3H3/b9-6+
InChIKeyHDVYUZUPDIYZMJ-RMKNXTFCSA-N
XLogP3.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 30549125
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
CID 99997319
(E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9228072
N-[(2,4-dimethylphenyl)methyl]-N-methylbut-2-enamide
CID 78911940
(E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide
CID 9228023
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445
3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 78956410
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972753
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780663
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide (CID 9227951) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide is Cc1ccc(CN(C)C(=O)/C=C/c2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is HDVYUZUPDIYZMJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-4-7-17(15(2)10-14)12-21(3)20(22)9-6-16-5-8-18-19(11-16)24-13-23-18/h4-11H,12-13H2,1-3H3/b9-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 323.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9227951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).