(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide

C19H19NO3 — CID 18190716

IUPAC(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-20(16-6-3-2-4-7-16)19(21)11-9-15-8-10-17-18(14-15)23-13-5-12-22-17/h2-4,6-11,14H,5,12-13H2,1H3/b11-9+
InChIKeyGOVSFUMCKJWYQX-PKNBQFBNSA-N
MW309.37 g/mol
LogP3.52
Rot. Bonds3

About (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide

(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide (PubChem CID 18190716) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide
PubChem CID18190716
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-20(16-6-3-2-4-7-16)19(21)11-9-15-8-10-17-18(14-15)23-13-5-12-22-17/h2-4,6-11,14H,5,12-13H2,1H3/b11-9+
InChIKeyGOVSFUMCKJWYQX-PKNBQFBNSA-N
XLogP3.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-N-methylprop-2-enamide
CID 54468623
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 17398201
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
(E)-3-(4-hydroxyphenyl)-N-methyl-N-phenylprop-2-enamide
CID 84552100
1-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-2-one
CID 77040296
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylprop-2-enoic acid
CID 79021502
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 9485374
(E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide
CID 146661400
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 169481919
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide
CID 17428125

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide (CID 18190716) is (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide is CN(C(=O)/C=C/c1ccc2c(c1)OCCCO2)c1ccccc1.
What is the InChIKey of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide?
The InChIKey is GOVSFUMCKJWYQX-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H19NO3/c1-20(16-6-3-2-4-7-16)19(21)11-9-15-8-10-17-18(14-15)23-13-5-12-22-17/h2-4,6-11,14H,5,12-13H2,1H3/b11-9+.
What are the key properties of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide?
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide has a molecular weight of 309.37 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide is sourced from PubChem (CID 18190716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).