6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one

C18H20N2O — CID 137422672

IUPAC6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one
SMILESCCN1CCc2cc(NCc3ccccc3)ccc2C1=O
InChIInChI=1S/C18H20N2O/c1-2-20-11-10-15-12-16(8-9-17(15)18(20)21)19-13-14-6-4-3-5-7-14/h3-9,12,19H,2,10-11,13H2,1H3
InChIKeyCXCRRHGODVVASQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.32
Rot. Bonds4

About 6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one

6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one (PubChem CID 137422672) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one
PubChem CID137422672
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one
SMILESCCN1CCc2cc(NCc3ccccc3)ccc2C1=O
InChIInChI=1S/C18H20N2O/c1-2-20-11-10-15-12-16(8-9-17(15)18(20)21)19-13-14-6-4-3-5-7-14/h3-9,12,19H,2,10-11,13H2,1H3
InChIKeyCXCRRHGODVVASQ-UHFFFAOYSA-N
XLogP3.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one (CID 137422672) is 6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one is CCN1CCc2cc(NCc3ccccc3)ccc2C1=O.
What is the InChIKey of 6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is CXCRRHGODVVASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-2-20-11-10-15-12-16(8-9-17(15)18(20)21)19-13-14-6-4-3-5-7-14/h3-9,12,19H,2,10-11,13H2,1H3.
What are the key properties of 6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one?
6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 280.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 137422672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).