[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride

C14H22ClN3O3 — CID 135422189

IUPAC[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESCCOc1cc(/C=N\NC(=O)C[N+](C)(C)C)ccc1O.[Cl-]
InChIInChI=1S/C14H21N3O3.ClH/c1-5-20-13-8-11(6-7-12(13)18)9-15-16-14(19)10-17(2,3)4;/h6-9H,5,10H2,1-4H3,(H-,15,16,18,19);1H
InChIKeyRAICDJMFBQXBAX-UHFFFAOYSA-N
MW315.80 g/mol
LogP-2.05
Rot. Bonds6

About [2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride

[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (PubChem CID 135422189) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is [2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
PubChem CID135422189
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESCCOc1cc(/C=N\NC(=O)C[N+](C)(C)C)ccc1O.[Cl-]
InChIInChI=1S/C14H21N3O3.ClH/c1-5-20-13-8-11(6-7-12(13)18)9-15-16-14(19)10-17(2,3)4;/h6-9H,5,10H2,1-4H3,(H-,15,16,18,19);1H
InChIKeyRAICDJMFBQXBAX-UHFFFAOYSA-N
XLogP-2.05
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 5-2.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]undecanamide
CID 135684070
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]tetradecanamide
CID 136676038
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135538343
2-(2,6-dimethylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135419496
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 3742199
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 136664168
N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3883682
2-(4-tert-butylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137057622
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136671547
3,4-diethoxy-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137068274

Frequently Asked Questions

What is the IUPAC name of [2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The IUPAC name of [2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (CID 135422189) is [2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.
What is the SMILES notation for [2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The canonical SMILES for [2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is CCOc1cc(/C=N\NC(=O)C[N+](C)(C)C)ccc1O.[Cl-].
What is the InChIKey of [2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The InChIKey is RAICDJMFBQXBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.ClH/c1-5-20-13-8-11(6-7-12(13)18)9-15-16-14(19)10-17(2,3)4;/h6-9H,5,10H2,1-4H3,(H-,15,16,18,19);1H.
What are the key properties of [2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride has a molecular weight of 315.80 g/mol, XLogP of -2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is sourced from PubChem (CID 135422189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).