(E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide

C21H20N2O4 — CID 55362882

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(N(CCC#N)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H20N2O4/c1-2-25-18-8-6-17(7-9-18)23(13-3-12-22)21(24)11-5-16-4-10-19-20(14-16)27-15-26-19/h4-11,14H,2-3,13,15H2,1H3/b11-5+
InChIKeyGPBVUIJFLVQQLK-VZUCSPMQSA-N
MW364.40 g/mol
LogP3.77
Rot. Bonds7

About (E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 55362882) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID55362882
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(N(CCC#N)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H20N2O4/c1-2-25-18-8-6-17(7-9-18)23(13-3-12-22)21(24)11-5-16-4-10-19-20(14-16)27-15-26-19/h4-11,14H,2-3,13,15H2,1H3/b11-5+
InChIKeyGPBVUIJFLVQQLK-VZUCSPMQSA-N
XLogP3.77
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.77
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)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 56534564
(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 56534468
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 7706455
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 55355312
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3552589
N-(2-cyanoethyl)-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 56534400
N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide
CID 78805506
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 52621407
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(Z)-N,N-bis(2-cyanoethyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 97435242
3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide
CID 879645
N-(2-cyanoethyl)-3-(2,4-dimethylphenyl)-N-(4-ethoxyphenyl)propanamide
CID 56534475

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide (CID 55362882) is (E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(N(CCC#N)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is GPBVUIJFLVQQLK-VZUCSPMQSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-2-25-18-8-6-17(7-9-18)23(13-3-12-22)21(24)11-5-16-4-10-19-20(14-16)27-15-26-19/h4-11,14H,2-3,13,15H2,1H3/b11-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 364.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55362882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).