N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide

C19H18N2O4 — CID 5340310

IUPACN-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)C(O)c1ccccc1
InChIInChI=1S/C19H18N2O4/c1-13(7-8-14-9-10-16-17(11-14)25-12-24-16)20-21-19(23)18(22)15-5-3-2-4-6-15/h2-11,18,22H,12H2,1H3,(H,21,23)/b8-7+,20-13+
InChIKeyKZJBSZPXXBGTGL-AADYKHLVSA-N
MW338.36 g/mol
LogP2.65
Rot. Bonds5

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

N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide (PubChem CID 5340310) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound NameN-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide
PubChem CID5340310
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC NameN-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)C(O)c1ccccc1
InChIInChI=1S/C19H18N2O4/c1-13(7-8-14-9-10-16-17(11-14)25-12-24-16)20-21-19(23)18(22)15-5-3-2-4-6-15/h2-11,18,22H,12H2,1H3,(H,21,23)/b8-7+,20-13+
InChIKeyKZJBSZPXXBGTGL-AADYKHLVSA-N
XLogP2.65
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
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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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-hydroxy-2-phenylacetamide?
The IUPAC name of N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide (CID 5340310) is N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide is CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)C(O)c1ccccc1.
What is the InChIKey of N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide?
The InChIKey is KZJBSZPXXBGTGL-AADYKHLVSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13(7-8-14-9-10-16-17(11-14)25-12-24-16)20-21-19(23)18(22)15-5-3-2-4-6-15/h2-11,18,22H,12H2,1H3,(H,21,23)/b8-7+,20-13+.
What are the key properties of N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide?
N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide has a molecular weight of 338.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 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-hydroxy-2-phenylacetamide is sourced from PubChem (CID 5340310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).