2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide

C17H22N4O2 — CID 5410808

IUPAC2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide
SMILESCCn1cc(/C=N\NC(=O)COc2cccc(C)c2C)c(C)n1
InChIInChI=1S/C17H22N4O2/c1-5-21-10-15(14(4)20-21)9-18-19-17(22)11-23-16-8-6-7-12(2)13(16)3/h6-10H,5,11H2,1-4H3,(H,19,22)/b18-9-
InChIKeyLXYXFSIHSMHFQE-NVMNQCDNSA-N
MW314.39 g/mol
LogP2.36
Rot. Bonds6

About 2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide

2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 5410808) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID5410808
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide
SMILESCCn1cc(/C=N\NC(=O)COc2cccc(C)c2C)c(C)n1
InChIInChI=1S/C17H22N4O2/c1-5-21-10-15(14(4)20-21)9-18-19-17(22)11-23-16-8-6-7-12(2)13(16)3/h6-10H,5,11H2,1-4H3,(H,19,22)/b18-9-
InChIKeyLXYXFSIHSMHFQE-NVMNQCDNSA-N
XLogP2.36
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 6881488
2-(2,3-dimethylphenoxy)-N'-[(Z)-(1-methyl-1H-pyrrol-2-yl)methylidene]acetohydrazide
CID 5404365
2-(2,5-Dimethylphenoxy)-N'-[(Z)-(1-methyl-1H-pyrrol-2-YL)methylidene]acetohydrazide
CID 5404368
2-(3,5-dimethylphenoxy)-N'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]acetohydrazide
CID 5410849
2-(4-tert-butylphenoxy)-N'-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}acetohydrazide
CID 5431600
2-(2-methylphenoxy)-N'-[(E)-(1-methyl-1H-pyrrol-2-yl)methylidene]acetohydrazide
CID 6885950
2-(3-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 6879005
2-[5-methyl-2-(propan-2-yl)phenoxy]-N'-[(E)-(1-methyl-1H-pyrrol-2-yl)methylidene]acetohydrazide
CID 6888052
2-(3,5-dimethylphenoxy)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]acetohydrazide
CID 5410839
N'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]-2-phenoxyacetohydrazide
CID 5454904
2-(3,4-dimethylphenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9137893
2-[2-methyl-4-(1-methyl-1H-pyrazol-4-yl)phenoxy]acetamide
CID 39776096

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide (CID 5410808) is 2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide is CCn1cc(/C=N\NC(=O)COc2cccc(C)c2C)c(C)n1.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is LXYXFSIHSMHFQE-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-5-21-10-15(14(4)20-21)9-18-19-17(22)11-23-16-8-6-7-12(2)13(16)3/h6-10H,5,11H2,1-4H3,(H,19,22)/b18-9-.
What are the key properties of 2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide?
2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 314.39 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 5410808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).