N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide

C22H24N2O4 — CID 7393274

IUPACN-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C22H24N2O4/c1-15(2)18-7-9-19(10-8-18)26-13-22(25)24-23-16(3)4-5-17-6-11-20-21(12-17)28-14-27-20/h4-12,15H,13-14H2,1-3H3,(H,24,25)/b5-4+,23-16+
InChIKeyXTSQMXZLTUOJBX-UYZJIULLSA-N
MW380.44 g/mol
LogP4.12
Rot. Bonds7

About N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide

N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 7393274) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID7393274
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC NameN-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C22H24N2O4/c1-15(2)18-7-9-19(10-8-18)26-13-22(25)24-23-16(3)4-5-17-6-11-20-21(12-17)28-14-27-20/h4-12,15H,13-14H2,1-3H3,(H,24,25)/b5-4+,23-16+
InChIKeyXTSQMXZLTUOJBX-UYZJIULLSA-N
XLogP4.12
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 165341655
ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
CID 3600323
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705215
3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 2788119
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide
CID 726709
N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618694
2-(4-acetylphenoxy)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 7763941
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide
CID 949999
N-(4-phenylbut-3-en-2-ylideneamino)-2-(4-phenylmethoxyphenoxy)acetamide
CID 4606921
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 43904487
(3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 17384616
N-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 27370184

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide (CID 7393274) is N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide is CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)COc1ccc(C(C)C)cc1.
What is the InChIKey of N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide?
The InChIKey is XTSQMXZLTUOJBX-UYZJIULLSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15(2)18-7-9-19(10-8-18)26-13-22(25)24-23-16(3)4-5-17-6-11-20-21(12-17)28-14-27-20/h4-12,15H,13-14H2,1-3H3,(H,24,25)/b5-4+,23-16+.
What are the key properties of N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide?
N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 380.44 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 7393274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).