5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one

C22H28Cl2N2O — CID 10341328

IUPAC5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(C)CCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIInChI=1S/C22H28Cl2N2O/c1-15(2)11-13-26-21-5-3-4-20(17(21)7-9-22(26)27)25-12-10-16-6-8-18(23)19(24)14-16/h6-9,14-15,20,25H,3-5,10-13H2,1-2H3
InChIKeySFYBZPXKAFOYMU-UHFFFAOYSA-N
MW407.39 g/mol
LogP5.41
Rot. Bonds7

About 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one

5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 10341328) has the molecular formula C22H28Cl2N2O and a molecular weight of 407.39 g/mol. Its IUPAC name is 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID10341328
Molecular FormulaC22H28Cl2N2O
Molecular Weight407.39 g/mol
Exact Mass406.16
IUPAC Name5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(C)CCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIInChI=1S/C22H28Cl2N2O/c1-15(2)11-13-26-21-5-3-4-20(17(21)7-9-22(26)27)25-12-10-16-6-8-18(23)19(24)14-16/h6-9,14-15,20,25H,3-5,10-13H2,1-2H3
InChIKeySFYBZPXKAFOYMU-UHFFFAOYSA-N
XLogP5.41
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one (CID 10341328) is 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one is CC(C)CCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2.
What is the InChIKey of 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is SFYBZPXKAFOYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O/c1-15(2)11-13-26-21-5-3-4-20(17(21)7-9-22(26)27)25-12-10-16-6-8-18(23)19(24)14-16/h6-9,14-15,20,25H,3-5,10-13H2,1-2H3.
What are the key properties of 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one?
5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 407.39 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dichlorophenyl)ethylamino]-1-(3-methylbutyl)-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 10341328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).