6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine

C25H26ClF2N3O — CID 162649389

IUPAC6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
SMILESFc1cc(F)cc(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)c1
InChIInChI=1S/C25H26ClF2N3O/c26-19-4-6-24-23(15-19)25(29-7-1-2-8-31-9-11-32-12-10-31)17-22(30-24)5-3-18-13-20(27)16-21(28)14-18/h3-6,13-17H,1-2,7-12H2,(H,29,30)/b5-3+
InChIKeyDGQCLFYJHWKPPN-HWKANZROSA-N
MW457.95 g/mol
LogP5.86
Rot. Bonds8

About 6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine

6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine (PubChem CID 162649389) has the molecular formula C25H26ClF2N3O and a molecular weight of 457.95 g/mol. Its IUPAC name is 6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
PubChem CID162649389
Molecular FormulaC25H26ClF2N3O
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Name6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
SMILESFc1cc(F)cc(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)c1
InChIInChI=1S/C25H26ClF2N3O/c26-19-4-6-24-23(15-19)25(29-7-1-2-8-31-9-11-32-12-10-31)17-22(30-24)5-3-18-13-20(27)16-21(28)14-18/h3-6,13-17H,1-2,7-12H2,(H,29,30)/b5-3+
InChIKeyDGQCLFYJHWKPPN-HWKANZROSA-N
XLogP5.86
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The IUPAC name of 6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine (CID 162649389) is 6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine.
What is the SMILES notation for 6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The canonical SMILES for 6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine is Fc1cc(F)cc(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)c1.
What is the InChIKey of 6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The InChIKey is DGQCLFYJHWKPPN-HWKANZROSA-N. The full InChI is InChI=1S/C25H26ClF2N3O/c26-19-4-6-24-23(15-19)25(29-7-1-2-8-31-9-11-32-12-10-31)17-22(30-24)5-3-18-13-20(27)16-21(28)14-18/h3-6,13-17H,1-2,7-12H2,(H,29,30)/b5-3+.
What are the key properties of 6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine has a molecular weight of 457.95 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine is sourced from PubChem (CID 162649389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).