(2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide

C23H27NO3 — CID 10126213

IUPAC(2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
SMILESCC/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27NO3/c1-5-17(14-16-6-8-18(9-7-16)23(2,3)4)22(25)24-19-10-11-20-21(15-19)27-13-12-26-20/h6-11,14-15H,5,12-13H2,1-4H3,(H,24,25)/b17-14+
InChIKeyHIWRZIFMYAHDHT-SAPNQHFASA-N
MW365.47 g/mol
LogP5.19
Rot. Bonds4

About (2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide

(2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide (PubChem CID 10126213) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide.

Molecular Properties

Compound Name(2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
PubChem CID10126213
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
SMILESCC/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27NO3/c1-5-17(14-16-6-8-18(9-7-16)23(2,3)4)22(25)24-19-10-11-20-21(15-19)27-13-12-26-20/h6-11,14-15H,5,12-13H2,1-4H3,(H,24,25)/b17-14+
InChIKeyHIWRZIFMYAHDHT-SAPNQHFASA-N
XLogP5.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Amg-9810
CID 680502
3-Carboxamido coumarin, 30
CID 797192
1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one
CID 24888184
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-ethoxybenzamide
CID 739217
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-propoxybenzamide
CID 2173748
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
CID 769398
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl acetate
CID 3155160
3-(4-tert-Butylphenyl)-N-(4-methoxyphenyl)acrylamide
CID 680436
(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2163913
CeMMEC13
CID 110694558
3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenamide
CID 680501
(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2176119

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
The IUPAC name of (2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide (CID 10126213) is (2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide.
What is the SMILES notation for (2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
The canonical SMILES for (2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide is CC/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
The InChIKey is HIWRZIFMYAHDHT-SAPNQHFASA-N. The full InChI is InChI=1S/C23H27NO3/c1-5-17(14-16-6-8-18(9-7-16)23(2,3)4)22(25)24-19-10-11-20-21(15-19)27-13-12-26-20/h6-11,14-15H,5,12-13H2,1-4H3,(H,24,25)/b17-14+.
What are the key properties of (2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
(2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide has a molecular weight of 365.47 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-tert-butylphenyl)methylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide is sourced from PubChem (CID 10126213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).