2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide

C17H22N4O2 — CID 5410849

IUPAC2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide
SMILESCCn1ncc(/C=N\NC(=O)COc2cc(C)cc(C)c2)c1C
InChIInChI=1S/C17H22N4O2/c1-5-21-14(4)15(10-19-21)9-18-20-17(22)11-23-16-7-12(2)6-13(3)8-16/h6-10H,5,11H2,1-4H3,(H,20,22)/b18-9-
InChIKeyKMGBPBCRMHXXEY-NVMNQCDNSA-N
MW314.39 g/mol
LogP2.36
Rot. Bonds6

About 2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide

2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 5410849) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID5410849
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide
SMILESCCn1ncc(/C=N\NC(=O)COc2cc(C)cc(C)c2)c1C
InChIInChI=1S/C17H22N4O2/c1-5-21-14(4)15(10-19-21)9-18-20-17(22)11-23-16-7-12(2)6-13(3)8-16/h6-10H,5,11H2,1-4H3,(H,20,22)/b18-9-
InChIKeyKMGBPBCRMHXXEY-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

N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-(3-methylphenoxy)propanehydrazide
CID 4795348
3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide
CID 6882781
N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-2-(3-methylphenoxy)acetamide
CID 658913
2-(4-chlorophenoxy)-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-2-methylpropanohydrazide
CID 9616080
2-(3,5-Dimethylphenoxy)-N'-[(E)-(pyridin-2-YL)methylidene]acetohydrazide
CID 7334133
2-(4-tert-butylphenoxy)-N'-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}acetohydrazide
CID 5431600
2-(2,6-dimethylphenoxy)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide
CID 6457385
2-(3-methylphenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 6879005
(2,6-Dimethyl-phenoxy)-acetic acid (1-methyl-1H-pyrrol-2-ylmethylene)-hydrazide
CID 9556854
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-(2,3-dimethylphenoxy)-N'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylene]acetohydrazide
CID 5410808

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide (CID 5410849) is 2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide is CCn1ncc(/C=N\NC(=O)COc2cc(C)cc(C)c2)c1C.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is KMGBPBCRMHXXEY-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-5-21-14(4)15(10-19-21)9-18-20-17(22)11-23-16-7-12(2)6-13(3)8-16/h6-10H,5,11H2,1-4H3,(H,20,22)/b18-9-.
What are the key properties of 2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide?
2-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-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-(3,5-dimethylphenoxy)-N-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 5410849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).