2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one

C28H36N2O — CID 3385046

IUPAC2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one
SMILESCCN(CC)c1ccc(C=C2CCCC(=Cc3ccc(N(CC)CC)cc3)C2=O)cc1
InChIInChI=1S/C28H36N2O/c1-5-29(6-2)26-16-12-22(13-17-26)20-24-10-9-11-25(28(24)31)21-23-14-18-27(19-15-23)30(7-3)8-4/h12-21H,5-11H2,1-4H3
InChIKeyLIFWPLOFXPGAJJ-UHFFFAOYSA-N
MW416.61 g/mol
LogP6.60
Rot. Bonds8

About 2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one

2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one (PubChem CID 3385046) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is 2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one
PubChem CID3385046
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one
SMILESCCN(CC)c1ccc(C=C2CCCC(=Cc3ccc(N(CC)CC)cc3)C2=O)cc1
InChIInChI=1S/C28H36N2O/c1-5-29(6-2)26-16-12-22(13-17-26)20-24-10-9-11-25(28(24)31)21-23-14-18-27(19-15-23)30(7-3)8-4/h12-21H,5-11H2,1-4H3
InChIKeyLIFWPLOFXPGAJJ-UHFFFAOYSA-N
XLogP6.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4'-Bis(dimethylamino)benzophenone
CID 7031
4,4'-Bis(diethylamino)benzophenone
CID 66663
4-Dimethylaminochalcone
CID 5377268
Cyclopentanone, 2,5-bis[[4-(diethylamino)phenyl]methylene]-
CID 5702661
4-(Dimethylamino)benzophenone
CID 10737
4,4'-(3-Oxo-1,5-pentanediyl)bis(N,N-dimethyl-N-2-propenylbenzenaminium) dibromide
CID 9820
2,6-Bis(4-(dimethylamino)benzylidene)-1-cyclohexanone
CID 1550696
trans,trans-Bis[4-(dimethylamino)benzylidene]acetone
CID 785543
4-(4-Methyl-1-piperazinyl)acetophenone
CID 33551
Propiophenone, 3-(4-phenyl-1-piperazinyl)-
CID 213313
Butropipazone
CID 16889
4-Dimethylamino-4'-fluorochalcone
CID 5709047

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of 2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one (CID 3385046) is 2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for 2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for 2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one is CCN(CC)c1ccc(C=C2CCCC(=Cc3ccc(N(CC)CC)cc3)C2=O)cc1.
What is the InChIKey of 2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is LIFWPLOFXPGAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O/c1-5-29(6-2)26-16-12-22(13-17-26)20-24-10-9-11-25(28(24)31)21-23-14-18-27(19-15-23)30(7-3)8-4/h12-21H,5-11H2,1-4H3.
What are the key properties of 2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one?
2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one has a molecular weight of 416.61 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 3385046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).