11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one

C18H21N3O — CID 18334599

IUPAC11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1C)N(CCCN)c1ccccc1C(=O)N2
InChIInChI=1S/C18H21N3O/c1-12-8-9-15-17(13(12)2)21(11-5-10-19)16-7-4-3-6-14(16)18(22)20-15/h3-4,6-9H,5,10-11,19H2,1-2H3,(H,20,22)
InChIKeyBJNILJUDZXVDMI-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.36
Rot. Bonds3

About 11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one

11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 18334599) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID18334599
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1C)N(CCCN)c1ccccc1C(=O)N2
InChIInChI=1S/C18H21N3O/c1-12-8-9-15-17(13(12)2)21(11-5-10-19)16-7-4-3-6-14(16)18(22)20-15/h3-4,6-9H,5,10-11,19H2,1-2H3,(H,20,22)
InChIKeyBJNILJUDZXVDMI-UHFFFAOYSA-N
XLogP3.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-aminopropyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84632917
2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione
CID 12052205
1-(3-aminopropyl)-7-methylindole-2,3-dione
CID 84622799
3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione
CID 81114190
3-(8-chloro-1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine
CID 18334572
5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84627563
11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14552100
(3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione
CID 7003892
(4E)-1-(3-aminopropyl)-4-hydrazinylidene-3-(hydroxymethyl)quinolin-2-one;ethane
CID 143019785
1,3,3,7,8-pentamethyl-4H-quinoxalin-2-one
CID 84623091
1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione
CID 104650470
2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride
CID 136821651

Frequently Asked Questions

What is the IUPAC name of 11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one (CID 18334599) is 11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one is Cc1ccc2c(c1C)N(CCCN)c1ccccc1C(=O)N2.
What is the InChIKey of 11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is BJNILJUDZXVDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-12-8-9-15-17(13(12)2)21(11-5-10-19)16-7-4-3-6-14(16)18(22)20-15/h3-4,6-9H,5,10-11,19H2,1-2H3,(H,20,22).
What are the key properties of 11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one?
11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 295.39 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 18334599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).