N-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide

C17H19NO3 — CID 3239899

IUPACN-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide
SMILESCCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C
InChIInChI=1S/C17H19NO3/c1-4-21-17(12(2)10-15(19)11-13(17)3)18-16(20)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H,18,20)
InChIKeyJJPUSLVKWXFTHV-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.62
Rot. Bonds4

About N-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide

N-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide (PubChem CID 3239899) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is N-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide.

Molecular Properties

Compound NameN-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide
PubChem CID3239899
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC NameN-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide
SMILESCCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C
InChIInChI=1S/C17H19NO3/c1-4-21-17(12(2)10-15(19)11-13(17)3)18-16(20)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H,18,20)
InChIKeyJJPUSLVKWXFTHV-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(benzoylamino)-5-phenyl-2,4-pentadienoate
CID 5338179
2-Propenoic acid, 2-benzoylamino-3-phenyl-, ethyl ester
CID 5369686
N-(1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide
CID 4108775
Ethyl 3-methyl-2-(phenylformamido)but-2-enoate
CID 9550229
Methyl (benzoylamino)(cyclohexylidene)acetate
CID 739172
methyl (benzoylamino)(2,6-dimethyl-4H-pyran-4-ylidene)acetate
CID 759162
2-Benzoylamino-5-phenyl-penta-2,4-dienoic acid isopropyl ester
CID 1919448
Butyl 2-(benzoylamino)-3-methyl-2-butenoate
CID 2282450
propan-2-yl (E)-2-benzamido-3-phenylprop-2-enoate
CID 5750648
ethyl (benzoylamino)(2,6-dimethyl-4H-pyran-4-ylidene)acetate
CID 2225585
Benzcoprine
CID 125108
Ethyl 2-benzamido-2-cyclohexylideneacetate
CID 2191400

Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide?
The IUPAC name of N-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide (CID 3239899) is N-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide.
What is the SMILES notation for N-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide?
The canonical SMILES for N-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide is CCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C.
What is the InChIKey of N-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide?
The InChIKey is JJPUSLVKWXFTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-4-21-17(12(2)10-15(19)11-13(17)3)18-16(20)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H,18,20).
What are the key properties of N-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide?
N-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide has a molecular weight of 285.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)benzamide is sourced from PubChem (CID 3239899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).