(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide

C20H18N2O4 — CID 45108992

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide
SMILESC=CCOc1ccccc1/C=N/NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O4/c1-2-11-24-17-6-4-3-5-16(17)13-21-22-20(23)10-8-15-7-9-18-19(12-15)26-14-25-18/h2-10,12-13H,1,11,14H2,(H,22,23)/b10-8+,21-13+
InChIKeyZAYJZSHXBMBABI-ZISVETFJSA-N
MW350.37 g/mol
LogP3.14
Rot. Bonds7

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide (PubChem CID 45108992) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide
PubChem CID45108992
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide
SMILESC=CCOc1ccccc1/C=N/NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O4/c1-2-11-24-17-6-4-3-5-16(17)13-21-22-20(23)10-8-15-7-9-18-19(12-15)26-14-25-18/h2-10,12-13H,1,11,14H2,(H,22,23)/b10-8+,21-13+
InChIKeyZAYJZSHXBMBABI-ZISVETFJSA-N
XLogP3.14
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide
CID 135949815
(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide
CID 45109234
N,N'-bis[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 6003774
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
3-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 2915321
N,N'-bis[(2-prop-2-enoxyphenyl)methylideneamino]pentanediamide
CID 3634510
(3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237319
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
(E)-3-(1,3-benzodioxol-5-yl)-N-diazenylprop-2-enamide
CID 136602077
2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5347088
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 46495144

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide (CID 45108992) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide is C=CCOc1ccccc1/C=N/NC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide?
The InChIKey is ZAYJZSHXBMBABI-ZISVETFJSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-11-24-17-6-4-3-5-16(17)13-21-22-20(23)10-8-15-7-9-18-19(12-15)26-14-25-18/h2-10,12-13H,1,11,14H2,(H,22,23)/b10-8+,21-13+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide has a molecular weight of 350.37 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide is sourced from PubChem (CID 45108992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).