(2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane

C26H44N2O2 — CID 172964983

IUPAC(2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
SMILESCC.CC.CC.CNC(=O)/C(=N\OC)C1=C(CCc2ccccc2)CC(C)=C(C)C1
InChIInChI=1S/C20H26N2O2.3C2H6/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;3*1-2/h5-9H,10-13H2,1-4H3,(H,21,23);3*1-2H3/b22-19-;;;
InChIKeyIYIROKIJPYUGJR-AWLRYRRCSA-N
MW416.65 g/mol
LogP6.87
Rot. Bonds6

About (2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane

(2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane (PubChem CID 172964983) has the molecular formula C26H44N2O2 and a molecular weight of 416.65 g/mol. Its IUPAC name is (2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane.

Molecular Properties

Compound Name(2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
PubChem CID172964983
Molecular FormulaC26H44N2O2
Molecular Weight416.65 g/mol
Exact Mass416.34
IUPAC Name(2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
SMILESCC.CC.CC.CNC(=O)/C(=N\OC)C1=C(CCc2ccccc2)CC(C)=C(C)C1
InChIInChI=1S/C20H26N2O2.3C2H6/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;3*1-2/h5-9H,10-13H2,1-4H3,(H,21,23);3*1-2H3/b22-19-;;;
InChIKeyIYIROKIJPYUGJR-AWLRYRRCSA-N
XLogP6.87
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 56.87
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'}

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Related Compounds

(2Z)-2-(4,5-dimethyl-2-phenoxycyclohexa-1,4-dien-1-yl)-2-methoxyimino-N-methylacetamide
CID 20703089
(2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
CID 91426417
(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
CID 172960197
methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate
CID 20699988
(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
CID 20703088
(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 2-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-N-phenylmethoxybenzenecarboximidate
CID 54258204
methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971944
2-methoxyimino-2-[2-[[(3-methoxyimino-4-phenylbutan-2-ylidene)amino]oxymethyl]phenyl]-N-methylacetamide
CID 72611267
2-methoxyimino-N-methyl-2-[2-[2-(2-methylphenoxy)ethyl]phenyl]acetamide
CID 150692604

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane?
The IUPAC name of (2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane (CID 172964983) is (2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane.
What is the SMILES notation for (2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane?
The canonical SMILES for (2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane is CC.CC.CC.CNC(=O)/C(=N\OC)C1=C(CCc2ccccc2)CC(C)=C(C)C1.
What is the InChIKey of (2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane?
The InChIKey is IYIROKIJPYUGJR-AWLRYRRCSA-N. The full InChI is InChI=1S/C20H26N2O2.3C2H6/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;3*1-2/h5-9H,10-13H2,1-4H3,(H,21,23);3*1-2H3/b22-19-;;;.
What are the key properties of (2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane?
(2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane has a molecular weight of 416.65 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane is sourced from PubChem (CID 172964983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).