2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione

C17H25NO3 — CID 170441037

IUPAC2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCON1C(C)(C)CC(CC2=CC(=O)C=CC2=O)CC1(C)C
InChIInChI=1S/C17H25NO3/c1-16(2)10-12(11-17(3,4)18(16)21-5)8-13-9-14(19)6-7-15(13)20/h6-7,9,12H,8,10-11H2,1-5H3
InChIKeyZMMKRPVCVKFSQS-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.84
Rot. Bonds3

About 2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione

2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 170441037) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID170441037
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCON1C(C)(C)CC(CC2=CC(=O)C=CC2=O)CC1(C)C
InChIInChI=1S/C17H25NO3/c1-16(2)10-12(11-17(3,4)18(16)21-5)8-13-9-14(19)6-7-15(13)20/h6-7,9,12H,8,10-11H2,1-5H3
InChIKeyZMMKRPVCVKFSQS-UHFFFAOYSA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione (CID 170441037) is 2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione is CON1C(C)(C)CC(CC2=CC(=O)C=CC2=O)CC1(C)C.
What is the InChIKey of 2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZMMKRPVCVKFSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-16(2)10-12(11-17(3,4)18(16)21-5)8-13-9-14(19)6-7-15(13)20/h6-7,9,12H,8,10-11H2,1-5H3.
What are the key properties of 2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione?
2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 291.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 170441037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).