2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione

C17H23NO4 — CID 67159741

IUPAC2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCC(=O)N2CCOCC2)=C(C)C1=O
InChIInChI=1S/C17H23NO4/c1-11-12(2)17(21)14(13(3)16(11)20)5-4-6-15(19)18-7-9-22-10-8-18/h4-10H2,1-3H3
InChIKeyAOSWWNPJWYCYBQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.82
Rot. Bonds4

About 2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 67159741) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID67159741
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCC(=O)N2CCOCC2)=C(C)C1=O
InChIInChI=1S/C17H23NO4/c1-11-12(2)17(21)14(13(3)16(11)20)5-4-6-15(19)18-7-9-22-10-8-18/h4-10H2,1-3H3
InChIKeyAOSWWNPJWYCYBQ-UHFFFAOYSA-N
XLogP1.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-Fluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67159507
Cyclohexen-1-yl(morpholin-4-yl)methanone
CID 12184550
2-acetyl-1-(N-morpholinyl)cyclohexene
CID 12366496
3-Methyl-2-(2-morpholin-4-ylethyl)cyclohex-2-en-1-one
CID 5324060
2-(Cyclohexen-1-yl)-1-morpholin-4-ylethanone
CID 11241254
1-(Cyclohexen-1-yl)-2-morpholin-4-ylethane-1,2-dione
CID 101552218
2,3,5-Trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 67159467
N-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 67159778
2-[4-(4-Hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67159857
2,3,5-Trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione
CID 67159972
2-[4-(4-Acetylpiperazin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67160314
N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 146259397

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione (CID 67159741) is 2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCC(=O)N2CCOCC2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AOSWWNPJWYCYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11-12(2)17(21)14(13(3)16(11)20)5-4-6-15(19)18-7-9-22-10-8-18/h4-10H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 305.37 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67159741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).