(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide

C18H21NO5 — CID 117054520

IUPAC(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NC1CCC2OCCOC2C1
InChIInChI=1S/C18H21NO5/c20-18(6-2-12-1-4-15-16(9-12)24-11-23-15)19-13-3-5-14-17(10-13)22-8-7-21-14/h1-2,4,6,9,13-14,17H,3,5,7-8,10-11H2,(H,19,20)/b6-2+
InChIKeyCCRSXACCYNIMEZ-QHHAFSJGSA-N
MW331.37 g/mol
LogP1.88
Rot. Bonds3

About (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide

(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 117054520) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID117054520
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NC1CCC2OCCOC2C1
InChIInChI=1S/C18H21NO5/c20-18(6-2-12-1-4-15-16(9-12)24-11-23-15)19-13-3-5-14-17(10-13)22-8-7-21-14/h1-2,4,6,9,13-14,17H,3,5,7-8,10-11H2,(H,19,20)/b6-2+
InChIKeyCCRSXACCYNIMEZ-QHHAFSJGSA-N
XLogP1.88
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide with MolForge

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide
CID 91815978
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide
CID 38022111
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
CID 6952618
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
CID 23350355
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide
CID 90633289
3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
CID 732203
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 725844
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(1S)-3-ethylcyclohexyl]penta-2,4-dienamide
CID 134816947
(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 7255637

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide (CID 117054520) is (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NC1CCC2OCCOC2C1.
What is the InChIKey of (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is CCRSXACCYNIMEZ-QHHAFSJGSA-N. The full InChI is InChI=1S/C18H21NO5/c20-18(6-2-12-1-4-15-16(9-12)24-11-23-15)19-13-3-5-14-17(10-13)22-8-7-21-14/h1-2,4,6,9,13-14,17H,3,5,7-8,10-11H2,(H,19,20)/b6-2+.
What are the key properties of (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 331.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 117054520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).