(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide

C19H19NO3 — CID 30549125

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H19NO3/c1-14-4-3-5-15(10-14)7-9-19(21)20(2)12-16-6-8-17-18(11-16)23-13-22-17/h3-11H,12-13H2,1-2H3/b9-7+
InChIKeyZKWCOJFYTNIKEJ-VQHVLOKHSA-N
MW309.37 g/mol
LogP3.40
Rot. Bonds4

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide (PubChem CID 30549125) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
PubChem CID30549125
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H19NO3/c1-14-4-3-5-15(10-14)7-9-19(21)20(2)12-16-6-8-17-18(11-16)23-13-22-17/h3-11H,12-13H2,1-2H3/b9-7+
InChIKeyZKWCOJFYTNIKEJ-VQHVLOKHSA-N
XLogP3.40
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 ≤ 53.40
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)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide
CID 26444172
(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide
CID 9227951
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 69227483
(E)-3-(3-aminophenyl)-N-methyl-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 115343261
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 26444182
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-N-methylprop-2-enamide
CID 9117658
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 30549045
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972753
3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 78956410
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17412142
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide (CID 30549125) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is ZKWCOJFYTNIKEJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H19NO3/c1-14-4-3-5-15(10-14)7-9-19(21)20(2)12-16-6-8-17-18(11-16)23-13-22-17/h3-11H,12-13H2,1-2H3/b9-7+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 309.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 30549125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).