1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one

C21H25ClN2O — CID 54254486

IUPAC1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCCN(CC)CCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H25ClN2O/c1-3-24(4-2)14-13-19-17-7-5-6-8-18(17)20(23-21(19)25)15-9-11-16(22)12-10-15/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,23,25)
InChIKeyQZAWCOWVFXIKHA-UHFFFAOYSA-N
MW356.90 g/mol
LogP4.37
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one

1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 54254486) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID54254486
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCCN(CC)CCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H25ClN2O/c1-3-24(4-2)14-13-19-17-7-5-6-8-18(17)20(23-21(19)25)15-9-11-16(22)12-10-15/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,23,25)
InChIKeyQZAWCOWVFXIKHA-UHFFFAOYSA-N
XLogP4.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one (CID 54254486) is 1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one is CCN(CC)CCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is QZAWCOWVFXIKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O/c1-3-24(4-2)14-13-19-17-7-5-6-8-18(17)20(23-21(19)25)15-9-11-16(22)12-10-15/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,23,25).
What are the key properties of 1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 356.90 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 54254486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).