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

C18H22ClN3O — CID 74765296

IUPAC5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride
SMILESCN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21.[Cl-].[H+]
InChIInChI=1S/C18H21N3O.ClH/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22;/h4-11H,12-13H2,1-3H3;1H
InChIKeyRJPZIQRLRMWPRF-UHFFFAOYSA-N
MW331.85 g/mol
LogP0.09
Rot. Bonds3

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

5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride (PubChem CID 74765296) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride
PubChem CID74765296
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride
SMILESCN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21.[Cl-].[H+]
InChIInChI=1S/C18H21N3O.ClH/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22;/h4-11H,12-13H2,1-3H3;1H
InChIKeyRJPZIQRLRMWPRF-UHFFFAOYSA-N
XLogP0.09
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride (CID 74765296) is 5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride is CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21.[Cl-].[H+].
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride?
The InChIKey is RJPZIQRLRMWPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O.ClH/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22;/h4-11H,12-13H2,1-3H3;1H.
What are the key properties of 5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride?
5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride has a molecular weight of 331.85 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride is sourced from PubChem (CID 74765296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).