5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one

C17H19N3O — CID 25734

IUPAC5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN(C)CCN1C(=O)c2ccccc2Nc2ccccc21
InChIInChI=1S/C17H19N3O/c1-19(2)11-12-20-16-10-6-5-9-15(16)18-14-8-4-3-7-13(14)17(20)21/h3-10,18H,11-12H2,1-2H3
InChIKeySTBMTRPPGSYEFD-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.95
Rot. Bonds3

About 5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one

5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 25734) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID25734
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN(C)CCN1C(=O)c2ccccc2Nc2ccccc21
InChIInChI=1S/C17H19N3O/c1-19(2)11-12-20-16-10-6-5-9-15(16)18-14-8-4-3-7-13(14)17(20)21/h3-10,18H,11-12H2,1-2H3
InChIKeySTBMTRPPGSYEFD-UHFFFAOYSA-N
XLogP2.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 25734) is 5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one is CN(C)CCN1C(=O)c2ccccc2Nc2ccccc21.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is STBMTRPPGSYEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-19(2)11-12-20-16-10-6-5-9-15(16)18-14-8-4-3-7-13(14)17(20)21/h3-10,18H,11-12H2,1-2H3.
What are the key properties of 5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 281.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 25734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).