2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one

C13H20N2O — CID 28949

IUPAC2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one
SMILESCCN(CC)CCNc1cccccc1=O
InChIInChI=1S/C13H20N2O/c1-3-15(4-2)11-10-14-12-8-6-5-7-9-13(12)16/h5-9H,3-4,10-11H2,1-2H3,(H,14,16)
InChIKeyXHZZHMCFKIQWRX-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.80
Rot. Bonds6

About 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one

2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one (PubChem CID 28949) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one
PubChem CID28949
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one
SMILESCCN(CC)CCNc1cccccc1=O
InChIInChI=1S/C13H20N2O/c1-3-15(4-2)11-10-14-12-8-6-5-7-9-13(12)16/h5-9H,3-4,10-11H2,1-2H3,(H,14,16)
InChIKeyXHZZHMCFKIQWRX-UHFFFAOYSA-N
XLogP1.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Acetamide, N-(4-((2-(dimethylamino)ethyl)amino)-5-oxo-1,3,6-cycloheptatrien-1-yl)-
CID 27342
2,4,6-Cycloheptatrien-1-one, 2-((2-(diisopropylamino)ethyl)amino)-, dihydrochloride
CID 28950
Acetamide, N-(4-(diethylamino)-5-oxo-1,3,6-cycloheptatrien-1-yl)-
CID 205560
p-Benzoquinone, 2-((2-(diethylamino)ethyl)amino)-
CID 211595
2-(1-Piperazinyl)-2,4,6-cycloheptatrien-1-one
CID 15592099
4-(2-Oxo-3,5,7-cycloheptatrien-1-yl)-1-piperazine-acetamide
CID 15592116
2-(4-Propan-2-ylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one
CID 15592133
N-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethyl]acetamide
CID 15592139
2-(4-Propylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one
CID 20447304
2-(4-Ethylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one
CID 20447306
2,4,6-Cycloheptatrien-1-one, 2-((2-(dimethylamino)ethyl)amino)-
CID 17665
2,4,6-Cycloheptatrien-1-one, 2-((3-(diethylamino)propyl)amino)-, dihydrochloride
CID 27346

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one (CID 28949) is 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one is CCN(CC)CCNc1cccccc1=O.
What is the InChIKey of 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one?
The InChIKey is XHZZHMCFKIQWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-3-15(4-2)11-10-14-12-8-6-5-7-9-13(12)16/h5-9H,3-4,10-11H2,1-2H3,(H,14,16).
What are the key properties of 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one?
2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one has a molecular weight of 220.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 28949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).