2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one

C24H40N2O — CID 12613138

IUPAC2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCCN(CC)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)N1CCCCC1
InChIInChI=1S/C24H40N2O/c1-9-25(10-2)22(26-14-12-11-13-15-26)18-16-19(23(3,4)5)21(27)20(17-18)24(6,7)8/h16-17H,9-15H2,1-8H3
InChIKeyPDUJYQGJRUYVTD-UHFFFAOYSA-N
MW372.60 g/mol
LogP5.55
Rot. Bonds4

About 2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 12613138) has the molecular formula C24H40N2O and a molecular weight of 372.60 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one
PubChem CID12613138
Molecular FormulaC24H40N2O
Molecular Weight372.60 g/mol
Exact Mass372.31
IUPAC Name2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCCN(CC)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)N1CCCCC1
InChIInChI=1S/C24H40N2O/c1-9-25(10-2)22(26-14-12-11-13-15-26)18-16-19(23(3,4)5)21(27)20(17-18)24(6,7)8/h16-17H,9-15H2,1-8H3
InChIKeyPDUJYQGJRUYVTD-UHFFFAOYSA-N
XLogP5.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one (CID 12613138) is 2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one is CCN(CC)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)N1CCCCC1.
What is the InChIKey of 2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is PDUJYQGJRUYVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O/c1-9-25(10-2)22(26-14-12-11-13-15-26)18-16-19(23(3,4)5)21(27)20(17-18)24(6,7)8/h16-17H,9-15H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 372.60 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[diethylamino(piperidin-1-yl)methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12613138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).