4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one

C14H21N3O — CID 117016056

IUPAC4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one
SMILESCN(C)CCN1CCNc2ccccc2CC1=O
InChIInChI=1S/C14H21N3O/c1-16(2)9-10-17-8-7-15-13-6-4-3-5-12(13)11-14(17)18/h3-6,15H,7-11H2,1-2H3
InChIKeyZOBBTOWRIPTESD-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.04
Rot. Bonds3

About 4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one

4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one (PubChem CID 117016056) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one
PubChem CID117016056
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one
SMILESCN(C)CCN1CCNc2ccccc2CC1=O
InChIInChI=1S/C14H21N3O/c1-16(2)9-10-17-8-7-15-13-6-4-3-5-12(13)11-14(17)18/h3-6,15H,7-11H2,1-2H3
InChIKeyZOBBTOWRIPTESD-UHFFFAOYSA-N
XLogP1.04
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(dimethylamino)ethyl]-1,3-dihydroquinoxalin-2-one
CID 117006568
5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one
CID 118738493
4-[2-(dimethylamino)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 122560222
1-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]ethyl]piperazin-2-one;ethane
CID 91126750
4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one
CID 117016072
5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one
CID 134786768
N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine
CID 117015745
4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
CID 117016074
[3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone
CID 122176041
4-ethyl-2,3-dihydro-1H-quinoxaline
CID 3056887
5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one
CID 118738445
1-[2-[N-(2-phenylethyl)anilino]ethyl]imidazolidin-2-one
CID 167917556

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one (CID 117016056) is 4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one is CN(C)CCN1CCNc2ccccc2CC1=O.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one?
The InChIKey is ZOBBTOWRIPTESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-16(2)9-10-17-8-7-15-13-6-4-3-5-12(13)11-14(17)18/h3-6,15H,7-11H2,1-2H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one?
4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one has a molecular weight of 247.34 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one is sourced from PubChem (CID 117016056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).