(E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one

C18H23NO4 — CID 6441090

IUPAC(E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one
SMILESCOc1cc2c(cc1CC/C=C/C(=O)N1CCCCC1)OCO2
InChIInChI=1S/C18H23NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h4,8,11-12H,2-3,5-7,9-10,13H2,1H3/b8-4+
InChIKeyAZNMXIXFMAWPME-XBXARRHUSA-N
MW317.39 g/mol
LogP2.93
Rot. Bonds5

About (E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one

(E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one (PubChem CID 6441090) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one
PubChem CID6441090
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one
SMILESCOc1cc2c(cc1CC/C=C/C(=O)N1CCCCC1)OCO2
InChIInChI=1S/C18H23NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h4,8,11-12H,2-3,5-7,9-10,13H2,1H3/b8-4+
InChIKeyAZNMXIXFMAWPME-XBXARRHUSA-N
XLogP2.93
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one?
The IUPAC name of (E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one (CID 6441090) is (E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one.
What is the SMILES notation for (E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one?
The canonical SMILES for (E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one is COc1cc2c(cc1CC/C=C/C(=O)N1CCCCC1)OCO2.
What is the InChIKey of (E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one?
The InChIKey is AZNMXIXFMAWPME-XBXARRHUSA-N. The full InChI is InChI=1S/C18H23NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h4,8,11-12H,2-3,5-7,9-10,13H2,1H3/b8-4+.
What are the key properties of (E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one?
(E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one has a molecular weight of 317.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one is sourced from PubChem (CID 6441090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).