5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C13H19N3O — CID 84627563

IUPAC5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc2c(c1C)N(CCN)CCC(=O)N2
InChIInChI=1S/C13H19N3O/c1-9-3-4-11-13(10(9)2)16(8-6-14)7-5-12(17)15-11/h3-4H,5-8,14H2,1-2H3,(H,15,17)
InChIKeyJGCMHGIBQJECKP-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.41
Rot. Bonds2

About 5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 84627563) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID84627563
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc2c(c1C)N(CCN)CCC(=O)N2
InChIInChI=1S/C13H19N3O/c1-9-3-4-11-13(10(9)2)16(8-6-14)7-5-12(17)15-11/h3-4H,5-8,14H2,1-2H3,(H,15,17)
InChIKeyJGCMHGIBQJECKP-UHFFFAOYSA-N
XLogP1.41
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.41
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
5-(2-aminoethyl)-6-ethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84627546
3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84643022
5-amino-1-(2-aminoethyl)-8-methyl-2,3-dihydroquinolin-4-one
CID 22449505
1-(2-aminoethyl)-7-chloro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84629565
1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84627555
5-(2-aminoacetyl)-6-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84627467
1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84644485
1-(2-aminoethyl)-6-chloro-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84635071
3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84638868
1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84632876
11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one
CID 18334599

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 84627563) is 5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is Cc1ccc2c(c1C)N(CCN)CCC(=O)N2.
What is the InChIKey of 5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is JGCMHGIBQJECKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-3-4-11-13(10(9)2)16(8-6-14)7-5-12(17)15-11/h3-4H,5-8,14H2,1-2H3,(H,15,17).
What are the key properties of 5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 233.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 84627563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).