2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one

C18H20ClN3O — CID 14409

IUPAC2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN(C)CCCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21
InChIInChI=1S/C18H20ClN3O/c1-21(2)10-5-11-22-17-9-8-13(19)12-16(17)20-15-7-4-3-6-14(15)18(22)23/h3-4,6-9,12,20H,5,10-11H2,1-2H3
InChIKeyONZPYYBDRDYTAH-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.00
Rot. Bonds4

About 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one

2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 14409) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID14409
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN(C)CCCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21
InChIInChI=1S/C18H20ClN3O/c1-21(2)10-5-11-22-17-9-8-13(19)12-16(17)20-15-7-4-3-6-14(15)18(22)23/h3-4,6-9,12,20H,5,10-11H2,1-2H3
InChIKeyONZPYYBDRDYTAH-UHFFFAOYSA-N
XLogP4.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
CID 67319865
2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
CID 138398212
2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride
CID 86006715
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one
CID 70637882
2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione
CID 22763144
5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione
CID 90953676
6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione
CID 22758101
(4R)-6-chloro-1-[3-(dimethylamino)propyl]-4-methyl-3,4-dihydroquinolin-2-one
CID 40541661
2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione
CID 89296361
4-[2-(dimethylamino)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 122560222
3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
CID 142815954

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 14409) is 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one is CN(C)CCCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21.
What is the InChIKey of 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is ONZPYYBDRDYTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-21(2)10-5-11-22-17-9-8-13(19)12-16(17)20-15-7-4-3-6-14(15)18(22)23/h3-4,6-9,12,20H,5,10-11H2,1-2H3.
What are the key properties of 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 329.83 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 14409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).