(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

C16H20N2O4 — CID 9301176

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCC(C)NC(=O)CNC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20N2O4/c1-11(2)18-16(20)10-17-15(19)6-4-12-3-5-13-14(9-12)22-8-7-21-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,19)(H,18,20)/b6-4+
InChIKeyZATKBEHWONZZPE-GQCTYLIASA-N
MW304.35 g/mol
LogP1.11
Rot. Bonds5

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (PubChem CID 9301176) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
PubChem CID9301176
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCC(C)NC(=O)CNC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20N2O4/c1-11(2)18-16(20)10-17-15(19)6-4-12-3-5-13-14(9-12)22-8-7-21-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,19)(H,18,20)/b6-4+
InChIKeyZATKBEHWONZZPE-GQCTYLIASA-N
XLogP1.11
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide
CID 31584941
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299970
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride
CID 175804582
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
CID 86822381
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112808
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 725844

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (CID 9301176) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is CC(C)NC(=O)CNC(=O)/C=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is ZATKBEHWONZZPE-GQCTYLIASA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11(2)18-16(20)10-17-15(19)6-4-12-3-5-13-14(9-12)22-8-7-21-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,19)(H,18,20)/b6-4+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 304.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 9301176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).