11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one

C21H25N3O2 — CID 110168836

IUPAC11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one
SMILESCCN(CC)CCC(=O)N1c2ccccc2C(=O)N(C)c2ccccc21
InChIInChI=1S/C21H25N3O2/c1-4-23(5-2)15-14-20(25)24-17-11-7-6-10-16(17)21(26)22(3)18-12-8-9-13-19(18)24/h6-13H,4-5,14-15H2,1-3H3
InChIKeyPXQHUKKCKMVKHN-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.67
Rot. Bonds5

About 11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one

11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one (PubChem CID 110168836) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one
PubChem CID110168836
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one
SMILESCCN(CC)CCC(=O)N1c2ccccc2C(=O)N(C)c2ccccc21
InChIInChI=1S/C21H25N3O2/c1-4-23(5-2)15-14-20(25)24-17-11-7-6-10-16(17)21(26)22(3)18-12-8-9-13-19(18)24/h6-13H,4-5,14-15H2,1-3H3
InChIKeyPXQHUKKCKMVKHN-UHFFFAOYSA-N
XLogP3.67
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride
CID 139449063
11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 11744446
10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 20503779
4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid
CID 18799331
11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one
CID 162498946
3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride
CID 110168917
1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione
CID 139474090
11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one
CID 20554372
(3E)-1-methyl-3-propylideneindol-2-one
CID 58101344
3-chloro-11-[6-(cyclohexylamino)hexanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
CID 110168899
1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336724
(2Z)-N-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxobenzo[c][1]benzazepin-11-ylidene)acetamide
CID 146163338

Frequently Asked Questions

What is the IUPAC name of 11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one (CID 110168836) is 11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one is CCN(CC)CCC(=O)N1c2ccccc2C(=O)N(C)c2ccccc21.
What is the InChIKey of 11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is PXQHUKKCKMVKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-4-23(5-2)15-14-20(25)24-17-11-7-6-10-16(17)21(26)22(3)18-12-8-9-13-19(18)24/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of 11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one?
11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 351.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 110168836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).