(E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

C24H28N2O4 — CID 43030202

IUPAC(E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc2c1OCCO2
InChIInChI=1S/C24H28N2O4/c1-28-21-15-19(16-22-24(21)30-14-13-29-22)7-8-23(27)25-20-9-11-26(12-10-20)17-18-5-3-2-4-6-18/h2-8,15-16,20H,9-14,17H2,1H3,(H,25,27)/b8-7+
InChIKeyKQHYJALVIBBQPO-BQYQJAHWSA-N
MW408.50 g/mol
LogP3.26
Rot. Bonds6

About (E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

(E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (PubChem CID 43030202) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
PubChem CID43030202
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc2c1OCCO2
InChIInChI=1S/C24H28N2O4/c1-28-21-15-19(16-22-24(21)30-14-13-29-22)7-8-23(27)25-20-9-11-26(12-10-20)17-18-5-3-2-4-6-18/h2-8,15-16,20H,9-14,17H2,1H3,(H,25,27)/b8-7+
InChIKeyKQHYJALVIBBQPO-BQYQJAHWSA-N
XLogP3.26
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (CID 43030202) is (E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is COc1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc2c1OCCO2.
What is the InChIKey of (E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The InChIKey is KQHYJALVIBBQPO-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-28-21-15-19(16-22-24(21)30-14-13-29-22)7-8-23(27)25-20-9-11-26(12-10-20)17-18-5-3-2-4-6-18/h2-8,15-16,20H,9-14,17H2,1H3,(H,25,27)/b8-7+.
What are the key properties of (E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide has a molecular weight of 408.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is sourced from PubChem (CID 43030202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).