(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one

C18H23NO3 — CID 43010826

IUPAC(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCCCN1C(=O)/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H23NO3/c1-14-5-2-3-10-19(14)18(20)9-7-15-6-8-16-17(13-15)22-12-4-11-21-16/h6-9,13-14H,2-5,10-12H2,1H3/b9-7+
InChIKeyDMSMZVVPRUWJMW-VQHVLOKHSA-N
MW301.39 g/mol
LogP3.26
Rot. Bonds2

About (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 43010826) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID43010826
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCCCN1C(=O)/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H23NO3/c1-14-5-2-3-10-19(14)18(20)9-7-15-6-8-16-17(13-15)22-12-4-11-21-16/h6-9,13-14H,2-5,10-12H2,1H3/b9-7+
InChIKeyDMSMZVVPRUWJMW-VQHVLOKHSA-N
XLogP3.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.26
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

1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 126775355
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 126791895
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638
3-(4-chlorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 2931190
(E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 115342584
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 103598334
1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45427089
3-(1,3-benzodioxol-5-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76903603
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 58697188
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 82153459
3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 75616631

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one (CID 43010826) is (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one is CC1CCCCN1C(=O)/C=C/c1ccc2c(c1)OCCCO2.
What is the InChIKey of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is DMSMZVVPRUWJMW-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H23NO3/c1-14-5-2-3-10-19(14)18(20)9-7-15-6-8-16-17(13-15)22-12-4-11-21-16/h6-9,13-14H,2-5,10-12H2,1H3/b9-7+.
What are the key properties of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 301.39 g/mol, XLogP of 3.26, 2 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)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 43010826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).