2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione

C26H34N2O2 — CID 22239265

IUPAC2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione
SMILESCCN(CC)c1ccc(C2CC(=O)CC(c3ccc(N(CC)CC)cc3)C2=O)cc1
InChIInChI=1S/C26H34N2O2/c1-5-27(6-2)21-13-9-19(10-14-21)24-17-23(29)18-25(26(24)30)20-11-15-22(16-12-20)28(7-3)8-4/h9-16,24-25H,5-8,17-18H2,1-4H3
InChIKeyLOUUUIRQEASJRA-UHFFFAOYSA-N
MW406.57 g/mol
LogP5.18
Rot. Bonds8

About 2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione

2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione (PubChem CID 22239265) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione.

Molecular Properties

Compound Name2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione
PubChem CID22239265
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione
SMILESCCN(CC)c1ccc(C2CC(=O)CC(c3ccc(N(CC)CC)cc3)C2=O)cc1
InChIInChI=1S/C26H34N2O2/c1-5-27(6-2)21-13-9-19(10-14-21)24-17-23(29)18-25(26(24)30)20-11-15-22(16-12-20)28(7-3)8-4/h9-16,24-25H,5-8,17-18H2,1-4H3
InChIKeyLOUUUIRQEASJRA-UHFFFAOYSA-N
XLogP5.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione?
The IUPAC name of 2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione (CID 22239265) is 2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione.
What is the SMILES notation for 2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione?
The canonical SMILES for 2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione is CCN(CC)c1ccc(C2CC(=O)CC(c3ccc(N(CC)CC)cc3)C2=O)cc1.
What is the InChIKey of 2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione?
The InChIKey is LOUUUIRQEASJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-5-27(6-2)21-13-9-19(10-14-21)24-17-23(29)18-25(26(24)30)20-11-15-22(16-12-20)28(7-3)8-4/h9-16,24-25H,5-8,17-18H2,1-4H3.
What are the key properties of 2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione?
2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione has a molecular weight of 406.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-(diethylamino)phenyl]cyclohexane-1,4-dione is sourced from PubChem (CID 22239265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).