N-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide

C18H21NO3 — CID 3240517

IUPACN-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide
SMILESCCCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C
InChIInChI=1S/C18H21NO3/c1-4-10-22-18(13(2)11-16(20)12-14(18)3)19-17(21)15-8-6-5-7-9-15/h5-9,11-12H,4,10H2,1-3H3,(H,19,21)
InChIKeyVIBCGVZHVADWJV-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.01
Rot. Bonds5

About N-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide

N-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide (PubChem CID 3240517) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide.

Molecular Properties

Compound NameN-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide
PubChem CID3240517
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC NameN-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide
SMILESCCCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C
InChIInChI=1S/C18H21NO3/c1-4-10-22-18(13(2)11-16(20)12-14(18)3)19-17(21)15-8-6-5-7-9-15/h5-9,11-12H,4,10H2,1-3H3,(H,19,21)
InChIKeyVIBCGVZHVADWJV-UHFFFAOYSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide?
The IUPAC name of N-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide (CID 3240517) is N-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide.
What is the SMILES notation for N-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide?
The canonical SMILES for N-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide is CCCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C.
What is the InChIKey of N-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide?
The InChIKey is VIBCGVZHVADWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-4-10-22-18(13(2)11-16(20)12-14(18)3)19-17(21)15-8-6-5-7-9-15/h5-9,11-12H,4,10H2,1-3H3,(H,19,21).
What are the key properties of N-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide?
N-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide has a molecular weight of 299.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethyl-4-oxo-1-propoxycyclohexa-2,5-dien-1-yl)benzamide is sourced from PubChem (CID 3240517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).