(E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C20H22N2O3 — CID 10215323

IUPAC(E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C20H22N2O3/c1-20(2,3)18-8-4-14(13-21-18)5-9-19(23)22-15-6-7-16-17(12-15)25-11-10-24-16/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)/b9-5+
InChIKeyXIFOICKVGDWMAV-WEVVVXLNSA-N
MW338.41 g/mol
LogP3.80
Rot. Bonds3

About (E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

(E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 10215323) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID10215323
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C20H22N2O3/c1-20(2,3)18-8-4-14(13-21-18)5-9-19(23)22-15-6-7-16-17(12-15)25-11-10-24-16/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)/b9-5+
InChIKeyXIFOICKVGDWMAV-WEVVVXLNSA-N
XLogP3.80
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
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)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 10215323) is (E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of (E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is XIFOICKVGDWMAV-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(2,3)18-8-4-14(13-21-18)5-9-19(23)22-15-6-7-16-17(12-15)25-11-10-24-16/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)/b9-5+.
What are the key properties of (E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
(E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 338.41 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-tert-butyl-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 10215323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).