2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

C23H27ClF3N3O2 — CID 44535567

IUPAC2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCCOc1c(C)cc(C(F)(F)F)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1.Cl
InChIInChI=1S/C23H26F3N3O2.ClH/c1-3-31-22-15(2)11-17(23(24,25)26)12-16(22)14-27-9-6-10-28-21-13-20(30)18-7-4-5-8-19(18)29-21;/h4-5,7-8,11-13,27H,3,6,9-10,14H2,1-2H3,(H2,28,29,30);1H
InChIKeyBYDHIOOCHLHUFX-UHFFFAOYSA-N
MW469.94 g/mol
LogP5.27
Rot. Bonds9

About 2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (PubChem CID 44535567) has the molecular formula C23H27ClF3N3O2 and a molecular weight of 469.94 g/mol. Its IUPAC name is 2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
PubChem CID44535567
Molecular FormulaC23H27ClF3N3O2
Molecular Weight469.94 g/mol
Exact Mass469.17
IUPAC Name2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCCOc1c(C)cc(C(F)(F)F)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1.Cl
InChIInChI=1S/C23H26F3N3O2.ClH/c1-3-31-22-15(2)11-17(23(24,25)26)12-16(22)14-27-9-6-10-28-21-13-20(30)18-7-4-5-8-19(18)29-21;/h4-5,7-8,11-13,27H,3,6,9-10,14H2,1-2H3,(H2,28,29,30);1H
InChIKeyBYDHIOOCHLHUFX-UHFFFAOYSA-N
XLogP5.27
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride 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 2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The IUPAC name of 2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (CID 44535567) is 2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.
What is the SMILES notation for 2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The canonical SMILES for 2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is CCOc1c(C)cc(C(F)(F)F)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1.Cl.
What is the InChIKey of 2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The InChIKey is BYDHIOOCHLHUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2.ClH/c1-3-31-22-15(2)11-17(23(24,25)26)12-16(22)14-27-9-6-10-28-21-13-20(30)18-7-4-5-8-19(18)29-21;/h4-5,7-8,11-13,27H,3,6,9-10,14H2,1-2H3,(H2,28,29,30);1H.
What are the key properties of 2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride has a molecular weight of 469.94 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-ethoxy-3-methyl-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 44535567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).