N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide

C17H23N3O5 — CID 135840022

IUPACN'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide
SMILESC=CCc1cc(/C=N/NC(=O)C(=O)NCCOC)cc(OCC)c1O
InChIInChI=1S/C17H23N3O5/c1-4-6-13-9-12(10-14(15(13)21)25-5-2)11-19-20-17(23)16(22)18-7-8-24-3/h4,9-11,21H,1,5-8H2,2-3H3,(H,18,22)(H,20,23)/b19-11+
InChIKeyHEMCSNBPUKIPIH-YBFXNURJSA-N
MW349.39 g/mol
LogP0.73
Rot. Bonds9

About N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide

N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide (PubChem CID 135840022) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide
PubChem CID135840022
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC NameN'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide
SMILESC=CCc1cc(/C=N/NC(=O)C(=O)NCCOC)cc(OCC)c1O
InChIInChI=1S/C17H23N3O5/c1-4-6-13-9-12(10-14(15(13)21)25-5-2)11-19-20-17(23)16(22)18-7-8-24-3/h4,9-11,21H,1,5-8H2,2-3H3,(H,18,22)(H,20,23)/b19-11+
InChIKeyHEMCSNBPUKIPIH-YBFXNURJSA-N
XLogP0.73
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]oxamide
CID 135840035
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 135840021
N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3385169
1-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3885276
N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3994693
N-(furan-2-ylmethyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]oxamide
CID 135840005
N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 136744825
N-[4-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]phenyl]acetamide
CID 137173872
N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4675458
3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide
CID 137149844
N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135607551
N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 135708636

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide?
The IUPAC name of N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide (CID 135840022) is N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide.
What is the SMILES notation for N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide?
The canonical SMILES for N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide is C=CCc1cc(/C=N/NC(=O)C(=O)NCCOC)cc(OCC)c1O.
What is the InChIKey of N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide?
The InChIKey is HEMCSNBPUKIPIH-YBFXNURJSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-4-6-13-9-12(10-14(15(13)21)25-5-2)11-19-20-17(23)16(22)18-7-8-24-3/h4,9-11,21H,1,5-8H2,2-3H3,(H,18,22)(H,20,23)/b19-11+.
What are the key properties of N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide?
N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide has a molecular weight of 349.39 g/mol, XLogP of 0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide is sourced from PubChem (CID 135840022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).