(E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide

C17H14N2O3 — CID 66572436

IUPAC(E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O3/c20-17(9-7-13-4-2-1-3-5-13)19-18-11-14-6-8-15-16(10-14)22-12-21-15/h1-11H,12H2,(H,19,20)/b9-7+,18-11+
InChIKeyIONACDHPBJLXIL-BDNABIFJSA-N
MW294.31 g/mol
LogP2.58
Rot. Bonds4

About (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide

(E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide (PubChem CID 66572436) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide
PubChem CID66572436
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O3/c20-17(9-7-13-4-2-1-3-5-13)19-18-11-14-6-8-15-16(10-14)22-12-21-15/h1-11H,12H2,(H,19,20)/b9-7+,18-11+
InChIKeyIONACDHPBJLXIL-BDNABIFJSA-N
XLogP2.58
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-Bis(piperonylidene)hydrazine
CID 5337686
N'-[(Z)-(3-methoxy-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}phenyl)methylidene]acetohydrazide
CID 25237262
N'-benzylidene-1,3-benzodioxole-5-carbohydrazide
CID 6872189
(E)-3-(2-(benzo[d][1,3]dioxol-5-ylmethylene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135454365
N'-(1,3-benzodioxol-5-ylmethylene)-3-(4-methoxyphenyl)propanohydrazide
CID 6876987
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-3-[4-(propan-2-yloxy)phenyl]propanehydrazide
CID 6888950
Benzo[1,3]dioxole-5-carboxylic acid (2-methoxy-benzylidene)-hydrazide
CID 6894117
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-3-(3,4-dihydroxyphenyl)propanehydrazide
CID 9625295
2'-(1,3-Benzodioxol-5-ylmethylene)-2-methoxybenzohydrazide
CID 9651842
N'-(1,3-benzodioxol-5-ylmethylene)-2,2-dibromo-1-methylcyclopropanecarbohydrazide
CID 5348380
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide
CID 6864753
N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6870698

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide (CID 66572436) is (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide?
The InChIKey is IONACDHPBJLXIL-BDNABIFJSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-17(9-7-13-4-2-1-3-5-13)19-18-11-14-6-8-15-16(10-14)22-12-21-15/h1-11H,12H2,(H,19,20)/b9-7+,18-11+.
What are the key properties of (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide?
(E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide has a molecular weight of 294.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylprop-2-enamide is sourced from PubChem (CID 66572436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).