5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one

C22H27ClN2O — CID 10361836

IUPAC5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(C)=CCn1c2c(ccc1=O)C(NCCc1cccc(Cl)c1)CCC2
InChIInChI=1S/C22H27ClN2O/c1-16(2)12-14-25-21-8-4-7-20(19(21)9-10-22(25)26)24-13-11-17-5-3-6-18(23)15-17/h3,5-6,9-10,12,15,20,24H,4,7-8,11,13-14H2,1-2H3
InChIKeyGDVFHFMHDFUEFD-UHFFFAOYSA-N
MW370.92 g/mol
LogP4.68
Rot. Bonds6

About 5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one

5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 10361836) has the molecular formula C22H27ClN2O and a molecular weight of 370.92 g/mol. Its IUPAC name is 5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID10361836
Molecular FormulaC22H27ClN2O
Molecular Weight370.92 g/mol
Exact Mass370.18
IUPAC Name5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(C)=CCn1c2c(ccc1=O)C(NCCc1cccc(Cl)c1)CCC2
InChIInChI=1S/C22H27ClN2O/c1-16(2)12-14-25-21-8-4-7-20(19(21)9-10-22(25)26)24-13-11-17-5-3-6-18(23)15-17/h3,5-6,9-10,12,15,20,24H,4,7-8,11,13-14H2,1-2H3
InChIKeyGDVFHFMHDFUEFD-UHFFFAOYSA-N
XLogP4.68
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one (CID 10361836) is 5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one is CC(C)=CCn1c2c(ccc1=O)C(NCCc1cccc(Cl)c1)CCC2.
What is the InChIKey of 5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is GDVFHFMHDFUEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O/c1-16(2)12-14-25-21-8-4-7-20(19(21)9-10-22(25)26)24-13-11-17-5-3-6-18(23)15-17/h3,5-6,9-10,12,15,20,24H,4,7-8,11,13-14H2,1-2H3.
What are the key properties of 5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one?
5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 370.92 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chlorophenyl)ethylamino]-1-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 10361836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).