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

C19H21ClN2O — CID 21389604

IUPAC1-(4-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCN(C)CCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C19H21ClN2O/c1-22(2)12-11-17-15-5-3-4-6-16(15)18(21-19(17)23)13-7-9-14(20)10-8-13/h3-10,17-18H,11-12H2,1-2H3,(H,21,23)
InChIKeyYDTGOQGELWSSPT-UHFFFAOYSA-N
MW328.84 g/mol
LogP3.59
Rot. Bonds4

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

1-(4-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 21389604) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID21389604
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name1-(4-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCN(C)CCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C19H21ClN2O/c1-22(2)12-11-17-15-5-3-4-6-16(15)18(21-19(17)23)13-7-9-14(20)10-8-13/h3-10,17-18H,11-12H2,1-2H3,(H,21,23)
InChIKeyYDTGOQGELWSSPT-UHFFFAOYSA-N
XLogP3.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 53.59
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-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one (CID 21389604) is 1-(4-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one is CN(C)CCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is YDTGOQGELWSSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-22(2)12-11-17-15-5-3-4-6-16(15)18(21-19(17)23)13-7-9-14(20)10-8-13/h3-10,17-18H,11-12H2,1-2H3,(H,21,23).
What are the key properties of 1-(4-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
1-(4-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 328.84 g/mol, XLogP of 3.59, 4 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-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 21389604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).