5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate

C21H27N3O3 — CID 1392211

IUPAC5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate
SMILESCC[NH+](CC)c1ccc(C=NNC(=O)COc2ccc(C)c(C)c2)c([O-])c1
InChIInChI=1S/C21H27N3O3/c1-5-24(6-2)18-9-8-17(20(25)12-18)13-22-23-21(26)14-27-19-10-7-15(3)16(4)11-19/h7-13,25H,5-6,14H2,1-4H3,(H,23,26)
InChIKeyLVKKZSDKLRNZGG-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.46
Rot. Bonds8

About 5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate

5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 1392211) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate
PubChem CID1392211
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate
SMILESCC[NH+](CC)c1ccc(C=NNC(=O)COc2ccc(C)c(C)c2)c([O-])c1
InChIInChI=1S/C21H27N3O3/c1-5-24(6-2)18-9-8-17(20(25)12-18)13-22-23-21(26)14-27-19-10-7-15(3)16(4)11-19/h7-13,25H,5-6,14H2,1-4H3,(H,23,26)
InChIKeyLVKKZSDKLRNZGG-UHFFFAOYSA-N
XLogP1.46
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(3,4-dimethylphenoxy)-N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135590117
2-(3,4-dimethylphenoxy)-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 9316184
2-(3,4-dimethylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 71950738
2-(3,4-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide
CID 135590115
N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[4-[2-[(2E)-2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenoxy]acetamide
CID 89119467
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5334294
2-(3,4-dimethylphenoxy)-N-[(2-oxo-1H-quinolin-3-yl)methylideneamino]acetamide
CID 932384
N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316234
N-[(Z)-(4-acetamidophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316133
2-(3,4-dimethylphenoxy)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6023409
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135644049
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5393475

Frequently Asked Questions

What is the IUPAC name of 5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate?
The IUPAC name of 5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate (CID 1392211) is 5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate?
The canonical SMILES for 5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate is CC[NH+](CC)c1ccc(C=NNC(=O)COc2ccc(C)c(C)c2)c([O-])c1.
What is the InChIKey of 5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate?
The InChIKey is LVKKZSDKLRNZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-5-24(6-2)18-9-8-17(20(25)12-18)13-22-23-21(26)14-27-19-10-7-15(3)16(4)11-19/h7-13,25H,5-6,14H2,1-4H3,(H,23,26).
What are the key properties of 5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate?
5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 369.47 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 1392211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).