(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one

C16H19NO3 — CID 6176841

IUPAC(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCCC1
InChIInChI=1S/C16H19NO3/c18-16(17-9-3-1-2-4-10-17)8-6-13-5-7-14-15(11-13)20-12-19-14/h5-8,11H,1-4,9-10,12H2/b8-6+
InChIKeyAOJRYGWJYSVMPW-SOFGYWHQSA-N
MW273.33 g/mol
LogP2.83
Rot. Bonds2

About (E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one

(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 6176841) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID6176841
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCCC1
InChIInChI=1S/C16H19NO3/c18-16(17-9-3-1-2-4-10-17)8-6-13-5-7-14-15(11-13)20-12-19-14/h5-8,11H,1-4,9-10,12H2/b8-6+
InChIKeyAOJRYGWJYSVMPW-SOFGYWHQSA-N
XLogP2.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.83
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

(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
CID 10244953
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 160815421
(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one
CID 14162526
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 17480306
(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone
CID 15832482
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193

Frequently Asked Questions

What is the IUPAC name of (E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 6176841) is (E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCCC1.
What is the InChIKey of (E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is AOJRYGWJYSVMPW-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H19NO3/c18-16(17-9-3-1-2-4-10-17)8-6-13-5-7-14-15(11-13)20-12-19-14/h5-8,11H,1-4,9-10,12H2/b8-6+.
What are the key properties of (E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 273.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 6176841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).