2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione

C18H25NO3 — CID 67159467

IUPAC2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCC(=O)N2CCCCC2)=C(C)C1=O
InChIInChI=1S/C18H25NO3/c1-12-13(2)18(22)15(14(3)17(12)21)8-7-9-16(20)19-10-5-4-6-11-19/h4-11H2,1-3H3
InChIKeySBHKDSYDJXRIFL-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.97
Rot. Bonds4

About 2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 67159467) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID67159467
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCC(=O)N2CCCCC2)=C(C)C1=O
InChIInChI=1S/C18H25NO3/c1-12-13(2)18(22)15(14(3)17(12)21)8-7-9-16(20)19-10-5-4-6-11-19/h4-11H2,1-3H3
InChIKeySBHKDSYDJXRIFL-UHFFFAOYSA-N
XLogP2.97
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione
CID 67160346
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CID 20752244
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
8-(azonan-1-yl)-8-oxooctanamide
CID 54569305
7-methyl-1-piperidin-1-yloctane-1,6-dione
CID 166128163
5-hydroxy-5-methyl-1-pyrrolidin-1-ylhexan-1-one
CID 170029920
15-methyl-1-piperidin-1-ylhexadecan-1-one
CID 57076776
1-(azepan-1-yl)-3-hydroxypropan-1-one
CID 82111325
1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 51096241
6-(azepan-1-yl)-6-oxohexanamide;dodecane
CID 174982677
2-(4-oxo-4-piperidin-1-ylbutyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 141096439

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione (CID 67159467) is 2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCC(=O)N2CCCCC2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SBHKDSYDJXRIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-13(2)18(22)15(14(3)17(12)21)8-7-9-16(20)19-10-5-4-6-11-19/h4-11H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 303.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67159467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).