(2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide

C20H22N2O2 — CID 91426417

IUPAC(2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)C1=C(C#Cc2ccccc2)CC(C)=C(C)C1
InChIInChI=1S/C20H22N2O2/c1-14-12-17(11-10-16-8-6-5-7-9-16)18(13-15(14)2)19(22-24-4)20(23)21-3/h5-9H,12-13H2,1-4H3,(H,21,23)/b22-19+
InChIKeyOUGWEVLUELSKIM-ZBJSNUHESA-N
MW322.41 g/mol
LogP3.21
Rot. Bonds3

About (2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide

(2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide (PubChem CID 91426417) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
PubChem CID91426417
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)C1=C(C#Cc2ccccc2)CC(C)=C(C)C1
InChIInChI=1S/C20H22N2O2/c1-14-12-17(11-10-16-8-6-5-7-9-16)18(13-15(14)2)19(22-24-4)20(23)21-3/h5-9H,12-13H2,1-4H3,(H,21,23)/b22-19+
InChIKeyOUGWEVLUELSKIM-ZBJSNUHESA-N
XLogP3.21
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-(4,5-dimethyl-2-phenoxycyclohexa-1,4-dien-1-yl)-2-methoxyimino-N-methylacetamide
CID 20703089
(2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
CID 172964983
(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
CID 172960197
(2E)-2-methoxyimino-N-methyl-2-phenylacetamide
CID 18413242
ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172929125
ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172960304
methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971944
2-methoxyimino-N-methyl-2-[2-(4-phenoxyphenoxy)phenyl]acetamide
CID 54359900
methyl 2-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-N-phenylmethoxybenzenecarboximidate
CID 54258204
methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971936
(6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820071
(2E)-2-[2-[[(E)-4-(3-hydroxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 166885244

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide (CID 91426417) is (2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)C1=C(C#Cc2ccccc2)CC(C)=C(C)C1.
What is the InChIKey of (2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide?
The InChIKey is OUGWEVLUELSKIM-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14-12-17(11-10-16-8-6-5-7-9-16)18(13-15(14)2)19(22-24-4)20(23)21-3/h5-9H,12-13H2,1-4H3,(H,21,23)/b22-19+.
What are the key properties of (2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide has a molecular weight of 322.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 91426417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).