(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide

C26H26N2O3 — CID 11475509

IUPAC(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide
SMILESCC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)c2ccncc2)cc1
InChIInChI=1S/C26H26N2O3/c1-26(2,3)20-6-4-18(5-7-20)22(19-10-12-27-13-11-19)17-25(29)28-21-8-9-23-24(16-21)31-15-14-30-23/h4-13,16-17H,14-15H2,1-3H3,(H,28,29)/b22-17-
InChIKeyPBWNIFYOKBYLPY-XLNRJJMWSA-N
MW414.51 g/mol
LogP5.22
Rot. Bonds4

About (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide

(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide (PubChem CID 11475509) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide
PubChem CID11475509
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide
SMILESCC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)c2ccncc2)cc1
InChIInChI=1S/C26H26N2O3/c1-26(2,3)20-6-4-18(5-7-20)22(19-10-12-27-13-11-19)17-25(29)28-21-8-9-23-24(16-21)31-15-14-30-23/h4-13,16-17H,14-15H2,1-3H3,(H,28,29)/b22-17-
InChIKeyPBWNIFYOKBYLPY-XLNRJJMWSA-N
XLogP5.22
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide with MolForge

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Related Compounds

4-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
CID 16749540
N-[4-(pyridin-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 25093232
N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 961305
5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine
CID 16749217
3-(6-tert-butylpyridin-3-yl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylamide
CID 10215323
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(2-methyl-6-(trifluoromethyl)pyridin-3-yl)acrylamide
CID 10286990
3-(5-tert-butylpyridin-2-yl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylamide
CID 11233046
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(6-(trifluoromethyl)pyridin-3-yl)acrylamide
CID 11439510
3-(4-tert-butylphenyl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(pyridin-3-yl)acrylamide
CID 11750331
US9580449, Example A270
CID 71473953
US9663529, Example I-62
CID 121363957
6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazin-2-amine
CID 16749543

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide?
The IUPAC name of (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide (CID 11475509) is (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide is CC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)c2ccncc2)cc1.
What is the InChIKey of (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide?
The InChIKey is PBWNIFYOKBYLPY-XLNRJJMWSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-26(2,3)20-6-4-18(5-7-20)22(19-10-12-27-13-11-19)17-25(29)28-21-8-9-23-24(16-21)31-15-14-30-23/h4-13,16-17H,14-15H2,1-3H3,(H,28,29)/b22-17-.
What are the key properties of (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide?
(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide has a molecular weight of 414.51 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 11475509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).