3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride

C14H22Cl2N2O2 — CID 160788965

IUPAC3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride
SMILESCN(C)CCNC1COc2ccccc2C(=O)C1.Cl.Cl
InChIInChI=1S/C14H20N2O2.2ClH/c1-16(2)8-7-15-11-9-13(17)12-5-3-4-6-14(12)18-10-11;;/h3-6,11,15H,7-10H2,1-2H3;2*1H
InChIKeyOQTAMFHEOMSDHV-UHFFFAOYSA-N
MW321.25 g/mol
LogP2.02
Rot. Bonds4

About 3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride

3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride (PubChem CID 160788965) has the molecular formula C14H22Cl2N2O2 and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride
PubChem CID160788965
Molecular FormulaC14H22Cl2N2O2
Molecular Weight321.25 g/mol
Exact Mass320.11
IUPAC Name3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride
SMILESCN(C)CCNC1COc2ccccc2C(=O)C1.Cl.Cl
InChIInChI=1S/C14H20N2O2.2ClH/c1-16(2)8-7-15-11-9-13(17)12-5-3-4-6-14(12)18-10-11;;/h3-6,11,15H,7-10H2,1-2H3;2*1H
InChIKeyOQTAMFHEOMSDHV-UHFFFAOYSA-N
XLogP2.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Butyrophenone, 2'-(2-(diethylamino)ethoxy)-, hydrochloride
CID 30286
Acetophenone, 2'-(2-(diisopropylamino)ethoxy)-, hydrochloride
CID 30300
Propiophenone, 2'-(2-(diisopropylamino)ethoxy)-, hydrochloride
CID 209988
3,4-Dihydro-3-(methylamino)-1-benzoxepin-5(2H)-one
CID 13446076
Benzophenone, 2-(2-(dimethylamino)propoxy)-, hydrochloride
CID 23774
Benzophenone, 2-(2-(diethylamino)propoxy)-, hydrochloride, hydrate
CID 23776
Benzophenone, 2-(2-(dipropylamino)propoxy)-, hydriodide
CID 25233
Benzophenone, 2-(2-(dibutylamino)propoxy)-, hydriodide
CID 25235
Benzophenone, 2-(2-((alpha-methylphenethyl)amino)ethoxy)-, hydrochloride
CID 25271
Benzophenone, 2-(2-piperidinopropoxy)-, hydrobromide
CID 25400
Butyrophenone, 2'-(2-morpholinoethoxy)-, hydrochloride
CID 30253
Butyrophenone, 2'-(2-piperidinoethoxy)-, hydrochloride
CID 30261

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride?
The IUPAC name of 3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride (CID 160788965) is 3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride.
What is the SMILES notation for 3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride?
The canonical SMILES for 3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride is CN(C)CCNC1COc2ccccc2C(=O)C1.Cl.Cl.
What is the InChIKey of 3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride?
The InChIKey is OQTAMFHEOMSDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.2ClH/c1-16(2)8-7-15-11-9-13(17)12-5-3-4-6-14(12)18-10-11;;/h3-6,11,15H,7-10H2,1-2H3;2*1H.
What are the key properties of 3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride?
3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride has a molecular weight of 321.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride is sourced from PubChem (CID 160788965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).