2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride

C18H21Cl2N3O — CID 138398212

IUPAC2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
SMILESCN(C)CCN1C(=O)c2ccccc2N(C)c2cc(Cl)ccc21.Cl
InChIInChI=1S/C18H20ClN3O.ClH/c1-20(2)10-11-22-16-9-8-13(19)12-17(16)21(3)15-7-5-4-6-14(15)18(22)23;/h4-9,12H,10-11H2,1-3H3;1H
InChIKeyDPCNQEGGWOKWJR-UHFFFAOYSA-N
MW366.29 g/mol
LogP4.05
Rot. Bonds3

About 2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride

2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride (PubChem CID 138398212) has the molecular formula C18H21Cl2N3O and a molecular weight of 366.29 g/mol. Its IUPAC name is 2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride.

Molecular Properties

Compound Name2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
PubChem CID138398212
Molecular FormulaC18H21Cl2N3O
Molecular Weight366.29 g/mol
Exact Mass365.11
IUPAC Name2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
SMILESCN(C)CCN1C(=O)c2ccccc2N(C)c2cc(Cl)ccc21.Cl
InChIInChI=1S/C18H20ClN3O.ClH/c1-20(2)10-11-22-16-9-8-13(19)12-17(16)21(3)15-7-5-4-6-14(15)18(22)23;/h4-9,12H,10-11H2,1-3H3;1H
InChIKeyDPCNQEGGWOKWJR-UHFFFAOYSA-N
XLogP4.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride?
The IUPAC name of 2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride (CID 138398212) is 2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride.
What is the SMILES notation for 2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride?
The canonical SMILES for 2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride is CN(C)CCN1C(=O)c2ccccc2N(C)c2cc(Cl)ccc21.Cl.
What is the InChIKey of 2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride?
The InChIKey is DPCNQEGGWOKWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O.ClH/c1-20(2)10-11-22-16-9-8-13(19)12-17(16)21(3)15-7-5-4-6-14(15)18(22)23;/h4-9,12H,10-11H2,1-3H3;1H.
What are the key properties of 2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride?
2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride has a molecular weight of 366.29 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride is sourced from PubChem (CID 138398212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).