(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide

C16H20N2O4 — CID 842683

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCN1CCOCC1
InChIInChI=1S/C16H20N2O4/c19-16(17-5-6-18-7-9-20-10-8-18)4-2-13-1-3-14-15(11-13)22-12-21-14/h1-4,11H,5-10,12H2,(H,17,19)/b4-2+
InChIKeyAYGQSCSPVOICSJ-DUXPYHPUSA-N
MW304.35 g/mol
LogP0.88
Rot. Bonds5

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

(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 842683) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
PubChem CID842683
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCN1CCOCC1
InChIInChI=1S/C16H20N2O4/c19-16(17-5-6-18-7-9-20-10-8-18)4-2-13-1-3-14-15(11-13)22-12-21-14/h1-4,11H,5-10,12H2,(H,17,19)/b4-2+
InChIKeyAYGQSCSPVOICSJ-DUXPYHPUSA-N
XLogP0.88
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)penta-2,4-dienamide
CID 101018068
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123241646
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide
CID 99970851
(Z)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2166442
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122294107
(E)-3-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 27396981
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]prop-2-enamide
CID 121139281

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 842683) is (E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCCN1CCOCC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The InChIKey is AYGQSCSPVOICSJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-16(17-5-6-18-7-9-20-10-8-18)4-2-13-1-3-14-15(11-13)22-12-21-14/h1-4,11H,5-10,12H2,(H,17,19)/b4-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 304.35 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 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-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 842683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).