(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one

C22H28N2O6 — CID 55520869

About (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 55520869) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 55520869
• Molecular Formula: C22H28N2O6
• Molecular Weight: 416.47 g/mol
• Exact Mass: 416.19
• IUPAC Name: (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc2c1OCCO2
• InChI: InChI=1S/C22H28N2O6/c1-27-18-13-16(14-19-21(18)30-12-11-29-19)4-5-20(25)24-6-2-3-17(15-24)22(26)23-7-9-28-10-8-23/h4-5,13-14,17H,2-3,6-12,15H2,1H3/b5-4+
• InChIKey: PWUFPHQWOQDPSF-SNAWJCMRSA-N
• XLogP: 1.58
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.47
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 55520869) is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc2c1OCCO2.

What is the InChIKey of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one?

The InChIKey is PWUFPHQWOQDPSF-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-27-18-13-16(14-19-21(18)30-12-11-29-19)4-5-20(25)24-6-2-3-17(15-24)22(26)23-7-9-28-10-8-23/h4-5,13-14,17H,2-3,6-12,15H2,1H3/b5-4+.

What are the key properties of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one?

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 416.47 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55520869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).