(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide

C19H16N2O4 — CID 110278956

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc2c(c1)OCO2)c1nc2ccccc2o1
InChIInChI=1S/C19H16N2O4/c1-12(19-21-14-4-2-3-5-15(14)25-19)20-18(22)9-7-13-6-8-16-17(10-13)24-11-23-16/h2-10,12H,11H2,1H3,(H,20,22)/b9-7+
InChIKeyVQLMCDLWYLZPOY-VQHVLOKHSA-N
MW336.35 g/mol
LogP3.45
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide (PubChem CID 110278956) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide
PubChem CID110278956
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc2c(c1)OCO2)c1nc2ccccc2o1
InChIInChI=1S/C19H16N2O4/c1-12(19-21-14-4-2-3-5-15(14)25-19)20-18(22)9-7-13-6-8-16-17(10-13)24-11-23-16/h2-10,12H,11H2,1H3,(H,20,22)/b9-7+
InChIKeyVQLMCDLWYLZPOY-VQHVLOKHSA-N
XLogP3.45
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.45
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

(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618984
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635
(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
CID 114389707
N-(1-amino-3-methylbutan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 77058207
(E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9368536
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 1293525
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 110278979
N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 3581732

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide (CID 110278956) is (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide is CC(NC(=O)/C=C/c1ccc2c(c1)OCO2)c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is VQLMCDLWYLZPOY-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-12(19-21-14-4-2-3-5-15(14)25-19)20-18(22)9-7-13-6-8-16-17(10-13)24-11-23-16/h2-10,12H,11H2,1H3,(H,20,22)/b9-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 336.35 g/mol, XLogP of 3.45, 4 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-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 110278956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).