1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine

C23H31ClN2O — CID 21389741

IUPAC1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.CCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C17H16ClNO.C6H15N/c1-2-13-14-5-3-4-6-15(14)16(19-17(13)20)11-7-9-12(18)10-8-11;1-5(2)7-6(3)4/h3-10,13,16H,2H2,1H3,(H,19,20);5-7H,1-4H3
InChIKeyHDUOOFRTKICAER-UHFFFAOYSA-N
MW386.97 g/mol
LogP5.45
Rot. Bonds4

About 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine

1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine (PubChem CID 21389741) has the molecular formula C23H31ClN2O and a molecular weight of 386.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine
PubChem CID21389741
Molecular FormulaC23H31ClN2O
Molecular Weight386.97 g/mol
Exact Mass386.21
IUPAC Name1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.CCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C17H16ClNO.C6H15N/c1-2-13-14-5-3-4-6-15(14)16(19-17(13)20)11-7-9-12(18)10-8-11;1-5(2)7-6(3)4/h3-10,13,16H,2H2,1H3,(H,19,20);5-7H,1-4H3
InChIKeyHDUOOFRTKICAER-UHFFFAOYSA-N
XLogP5.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.97
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine?
The IUPAC name of 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine (CID 21389741) is 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.CCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine?
The InChIKey is HDUOOFRTKICAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO.C6H15N/c1-2-13-14-5-3-4-6-15(14)16(19-17(13)20)11-7-9-12(18)10-8-11;1-5(2)7-6(3)4/h3-10,13,16H,2H2,1H3,(H,19,20);5-7H,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine?
1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine has a molecular weight of 386.97 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 21389741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).