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

C25H26ClF2N3O — CID 162656726

IUPAC6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
SMILESFc1ccc(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1F
InChIInChI=1S/C25H26ClF2N3O/c26-19-5-8-24-21(16-19)25(29-9-1-2-10-31-11-13-32-14-12-31)17-20(30-24)6-3-18-4-7-22(27)23(28)15-18/h3-8,15-17H,1-2,9-14H2,(H,29,30)/b6-3+
InChIKeyXZQJWZAGPRTVBU-ZZXKWVIFSA-N
MW457.95 g/mol
LogP5.86
Rot. Bonds8

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

6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine (PubChem CID 162656726) has the molecular formula C25H26ClF2N3O and a molecular weight of 457.95 g/mol. Its IUPAC name is 6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
PubChem CID162656726
Molecular FormulaC25H26ClF2N3O
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Name6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
SMILESFc1ccc(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1F
InChIInChI=1S/C25H26ClF2N3O/c26-19-5-8-24-21(16-19)25(29-9-1-2-10-31-11-13-32-14-12-31)17-20(30-24)6-3-18-4-7-22(27)23(28)15-18/h3-8,15-17H,1-2,9-14H2,(H,29,30)/b6-3+
InChIKeyXZQJWZAGPRTVBU-ZZXKWVIFSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The IUPAC name of 6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine (CID 162656726) is 6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine.
What is the SMILES notation for 6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The canonical SMILES for 6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine is Fc1ccc(/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1F.
What is the InChIKey of 6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The InChIKey is XZQJWZAGPRTVBU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C25H26ClF2N3O/c26-19-5-8-24-21(16-19)25(29-9-1-2-10-31-11-13-32-14-12-31)17-20(30-24)6-3-18-4-7-22(27)23(28)15-18/h3-8,15-17H,1-2,9-14H2,(H,29,30)/b6-3+.
What are the key properties of 6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
6-chloro-2-[(E)-2-(3,4-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-(3,4-difluorophenyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine is sourced from PubChem (CID 162656726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).