N-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine

C25H23ClFN3O — CID 44532469

IUPACN-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine
SMILESCOCCNCc1cccc(-c2ccc3c(Nc4ccc(F)cc4Cl)ccnc3c2)c1
InChIInChI=1S/C25H23ClFN3O/c1-31-12-11-28-16-17-3-2-4-18(13-17)19-5-7-21-23(9-10-29-25(21)14-19)30-24-8-6-20(27)15-22(24)26/h2-10,13-15,28H,11-12,16H2,1H3,(H,29,30)
InChIKeyHKRBFNPYRDNJSQ-UHFFFAOYSA-N
MW435.93 g/mol
LogP6.17
Rot. Bonds8

About N-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine

N-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine (PubChem CID 44532469) has the molecular formula C25H23ClFN3O and a molecular weight of 435.93 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine
PubChem CID44532469
Molecular FormulaC25H23ClFN3O
Molecular Weight435.93 g/mol
Exact Mass435.15
IUPAC NameN-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine
SMILESCOCCNCc1cccc(-c2ccc3c(Nc4ccc(F)cc4Cl)ccnc3c2)c1
InChIInChI=1S/C25H23ClFN3O/c1-31-12-11-28-16-17-3-2-4-18(13-17)19-5-7-21-23(9-10-29-25(21)14-19)30-24-8-6-20(27)15-22(24)26/h2-10,13-15,28H,11-12,16H2,1H3,(H,29,30)
InChIKeyHKRBFNPYRDNJSQ-UHFFFAOYSA-N
XLogP6.17
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]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 N-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine (CID 44532469) is N-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine is COCCNCc1cccc(-c2ccc3c(Nc4ccc(F)cc4Cl)ccnc3c2)c1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine?
The InChIKey is HKRBFNPYRDNJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O/c1-31-12-11-28-16-17-3-2-4-18(13-17)19-5-7-21-23(9-10-29-25(21)14-19)30-24-8-6-20(27)15-22(24)26/h2-10,13-15,28H,11-12,16H2,1H3,(H,29,30).
What are the key properties of N-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine?
N-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine has a molecular weight of 435.93 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-amine is sourced from PubChem (CID 44532469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).