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

C13H22Cl2N2O — CID 138398310

IUPAC2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride
SMILESCCN(CC)CCNc1cccccc1=O.Cl.Cl
InChIInChI=1S/C13H20N2O.2ClH/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);2*1H
InChIKeyUTSDPVDIACMPKL-UHFFFAOYSA-N
MW293.24 g/mol
LogP2.64
Rot. Bonds6

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

2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride (PubChem CID 138398310) has the molecular formula C13H22Cl2N2O and a molecular weight of 293.24 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride
PubChem CID138398310
Molecular FormulaC13H22Cl2N2O
Molecular Weight293.24 g/mol
Exact Mass292.11
IUPAC Name2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride
SMILESCCN(CC)CCNc1cccccc1=O.Cl.Cl
InChIInChI=1S/C13H20N2O.2ClH/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);2*1H
InChIKeyUTSDPVDIACMPKL-UHFFFAOYSA-N
XLogP2.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(diethylamino)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 43454463
2-[2-(diethylamino)ethylamino]-N-methylbenzenesulfonamide
CID 43454301
N-(2,3-dimethylphenyl)-N',N'-diethylethane-1,2-diamine
CID 28585667
N-[2-(2-aminophenyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 12714490
2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23619282
2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 28601052
3-[2-(diethylamino)ethylamino]-4-phenylcyclobut-3-ene-1,2-dione
CID 22550390
N'-(2-anilinoethyl)-N,N,N'-triethylpropane-1,3-diamine
CID 102994521
N'-benzyl-N'-ethyl-N-(2-fluorophenyl)ethane-1,2-diamine
CID 62575062
3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine
CID 63076066
N'-ethyl-N,N-dimethyl-N'-[2-(2-methylanilino)ethyl]propane-1,3-diamine
CID 102997809
N-[2-(diethylamino)ethyl]-2-(ethylamino)benzenesulfonamide
CID 62150418

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride?
The IUPAC name of 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride (CID 138398310) is 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride.
What is the SMILES notation for 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride?
The canonical SMILES for 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride is CCN(CC)CCNc1cccccc1=O.Cl.Cl.
What is the InChIKey of 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride?
The InChIKey is UTSDPVDIACMPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O.2ClH/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);2*1H.
What are the key properties of 2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride?
2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride has a molecular weight of 293.24 g/mol, XLogP of 2.64, 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;dihydrochloride is sourced from PubChem (CID 138398310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).