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

C23H30Cl2N2O — CID 10364868

IUPAC5-[2-(3,4-dichlorophenyl)ethylamino]-1-hexyl-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCCCCCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIInChI=1S/C23H30Cl2N2O/c1-2-3-4-5-15-27-22-8-6-7-21(18(22)10-12-23(27)28)26-14-13-17-9-11-19(24)20(25)16-17/h9-12,16,21,26H,2-8,13-15H2,1H3
InChIKeyVEKMGIAEUKTPKQ-UHFFFAOYSA-N
MW421.41 g/mol
LogP5.95
Rot. Bonds9

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

5-[2-(3,4-dichlorophenyl)ethylamino]-1-hexyl-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 10364868) has the molecular formula C23H30Cl2N2O and a molecular weight of 421.41 g/mol. Its IUPAC name is 5-[2-(3,4-dichlorophenyl)ethylamino]-1-hexyl-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name5-[2-(3,4-dichlorophenyl)ethylamino]-1-hexyl-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID10364868
Molecular FormulaC23H30Cl2N2O
Molecular Weight421.41 g/mol
Exact Mass420.17
IUPAC Name5-[2-(3,4-dichlorophenyl)ethylamino]-1-hexyl-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCCCCCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIInChI=1S/C23H30Cl2N2O/c1-2-3-4-5-15-27-22-8-6-7-21(18(22)10-12-23(27)28)26-14-13-17-9-11-19(24)20(25)16-17/h9-12,16,21,26H,2-8,13-15H2,1H3
InChIKeyVEKMGIAEUKTPKQ-UHFFFAOYSA-N
XLogP5.95
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dichlorophenyl)ethylamino]-1-hexyl-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 5-[2-(3,4-dichlorophenyl)ethylamino]-1-hexyl-5,6,7,8-tetrahydroquinolin-2-one (CID 10364868) is 5-[2-(3,4-dichlorophenyl)ethylamino]-1-hexyl-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 5-[2-(3,4-dichlorophenyl)ethylamino]-1-hexyl-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 5-[2-(3,4-dichlorophenyl)ethylamino]-1-hexyl-5,6,7,8-tetrahydroquinolin-2-one is CCCCCCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2.
What is the InChIKey of 5-[2-(3,4-dichlorophenyl)ethylamino]-1-hexyl-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is VEKMGIAEUKTPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N2O/c1-2-3-4-5-15-27-22-8-6-7-21(18(22)10-12-23(27)28)26-14-13-17-9-11-19(24)20(25)16-17/h9-12,16,21,26H,2-8,13-15H2,1H3.
What are the key properties of 5-[2-(3,4-dichlorophenyl)ethylamino]-1-hexyl-5,6,7,8-tetrahydroquinolin-2-one?
5-[2-(3,4-dichlorophenyl)ethylamino]-1-hexyl-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 421.41 g/mol, XLogP of 5.95, 9 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-hexyl-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 10364868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).