3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide

C19H19NO3 — CID 879645

IUPAC3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide
SMILESCCN(C(=O)C=Cc1ccc2c(c1)OCO2)c1ccccc1C
InChIInChI=1S/C19H19NO3/c1-3-20(16-7-5-4-6-14(16)2)19(21)11-9-15-8-10-17-18(12-15)23-13-22-17/h4-12H,3,13H2,1-2H3
InChIKeyVPGITJNOVNWTOG-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.79
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide (PubChem CID 879645) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide
PubChem CID879645
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide
SMILESCCN(C(=O)C=Cc1ccc2c(c1)OCO2)c1ccccc1C
InChIInChI=1S/C19H19NO3/c1-3-20(16-7-5-4-6-14(16)2)19(21)11-9-15-8-10-17-18(12-15)23-13-22-17/h4-12H,3,13H2,1-2H3
InChIKeyVPGITJNOVNWTOG-UHFFFAOYSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.79
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

3-(2-chlorophenyl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide
CID 4630618
3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide
CID 175764120
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899054
(E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide
CID 146661400
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-2-ylmethyl)prop-2-enamide
CID 67516457
(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide
CID 9227951
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
CID 5357561
5-(1,3-benzodioxol-5-yl)-N-ethyl-N-propylpenta-2,4-dienamide
CID 123527909

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide (CID 879645) is 3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide is CCN(C(=O)C=Cc1ccc2c(c1)OCO2)c1ccccc1C.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is VPGITJNOVNWTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-20(16-7-5-4-6-14(16)2)19(21)11-9-15-8-10-17-18(12-15)23-13-22-17/h4-12H,3,13H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 309.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 879645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).