1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C13H19N3O — CID 84627555

IUPAC1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1cc(C)c2c(c1)N(CCN)CCC(=O)N2
InChIInChI=1S/C13H19N3O/c1-9-7-10(2)13-11(8-9)16(6-4-14)5-3-12(17)15-13/h7-8H,3-6,14H2,1-2H3,(H,15,17)
InChIKeyNRPKYKSPQHPDFI-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.41
Rot. Bonds2

About 1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 84627555) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID84627555
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1cc(C)c2c(c1)N(CCN)CCC(=O)N2
InChIInChI=1S/C13H19N3O/c1-9-7-10(2)13-11(8-9)16(6-4-14)5-3-12(17)15-13/h7-8H,3-6,14H2,1-2H3,(H,15,17)
InChIKeyNRPKYKSPQHPDFI-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 84627555) is 1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is Cc1cc(C)c2c(c1)N(CCN)CCC(=O)N2.
What is the InChIKey of 1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is NRPKYKSPQHPDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-7-10(2)13-11(8-9)16(6-4-14)5-3-12(17)15-13/h7-8H,3-6,14H2,1-2H3,(H,15,17).
What are the key properties of 1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-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 1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 84627555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).