1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one

C22H27ClN2O — CID 54047457

IUPAC1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one
SMILESCCC1(CCCN(C)C)C(=O)NC(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H27ClN2O/c1-4-22(14-7-15-25(2)3)19-9-6-5-8-18(19)20(24-21(22)26)16-10-12-17(23)13-11-16/h5-6,8-13,20H,4,7,14-15H2,1-3H3,(H,24,26)
InChIKeyLQOCMTIOQCSXJT-UHFFFAOYSA-N
MW370.92 g/mol
LogP4.55
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one (PubChem CID 54047457) has the molecular formula C22H27ClN2O and a molecular weight of 370.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one
PubChem CID54047457
Molecular FormulaC22H27ClN2O
Molecular Weight370.92 g/mol
Exact Mass370.18
IUPAC Name1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one
SMILESCCC1(CCCN(C)C)C(=O)NC(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H27ClN2O/c1-4-22(14-7-15-25(2)3)19-9-6-5-8-18(19)20(24-21(22)26)16-10-12-17(23)13-11-16/h5-6,8-13,20H,4,7,14-15H2,1-3H3,(H,24,26)
InChIKeyLQOCMTIOQCSXJT-UHFFFAOYSA-N
XLogP4.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 54.55
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-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one (CID 54047457) is 1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one is CCC1(CCCN(C)C)C(=O)NC(c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one?
The InChIKey is LQOCMTIOQCSXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O/c1-4-22(14-7-15-25(2)3)19-9-6-5-8-18(19)20(24-21(22)26)16-10-12-17(23)13-11-16/h5-6,8-13,20H,4,7,14-15H2,1-3H3,(H,24,26).
What are the key properties of 1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one has a molecular weight of 370.92 g/mol, XLogP of 4.55, 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-[3-(dimethylamino)propyl]-4-ethyl-1,2-dihydroisoquinolin-3-one is sourced from PubChem (CID 54047457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).