7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one

C28H38N2O3 — CID 23300253

IUPAC7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(O)c(OCCCC)c2ccc(NCc3ccccc3)cc21
InChIInChI=1S/C28H38N2O3/c1-3-5-7-8-9-13-18-30-25-20-23(29-21-22-14-11-10-12-15-22)16-17-24(25)27(26(31)28(30)32)33-19-6-4-2/h10-12,14-17,20,29,31H,3-9,13,18-19,21H2,1-2H3
InChIKeyXMIWMOVAHMRUAD-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.86
Rot. Bonds14

About 7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one

7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one (PubChem CID 23300253) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one.

Molecular Properties

Compound Name7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one
PubChem CID23300253
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(O)c(OCCCC)c2ccc(NCc3ccccc3)cc21
InChIInChI=1S/C28H38N2O3/c1-3-5-7-8-9-13-18-30-25-20-23(29-21-22-14-11-10-12-15-22)16-17-24(25)27(26(31)28(30)32)33-19-6-4-2/h10-12,14-17,20,29,31H,3-9,13,18-19,21H2,1-2H3
InChIKeyXMIWMOVAHMRUAD-UHFFFAOYSA-N
XLogP6.86
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one 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 7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one?
The IUPAC name of 7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one (CID 23300253) is 7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one.
What is the SMILES notation for 7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one?
The canonical SMILES for 7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one is CCCCCCCCn1c(=O)c(O)c(OCCCC)c2ccc(NCc3ccccc3)cc21.
What is the InChIKey of 7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one?
The InChIKey is XMIWMOVAHMRUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-3-5-7-8-9-13-18-30-25-20-23(29-21-22-14-11-10-12-15-22)16-17-24(25)27(26(31)28(30)32)33-19-6-4-2/h10-12,14-17,20,29,31H,3-9,13,18-19,21H2,1-2H3.
What are the key properties of 7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one?
7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one has a molecular weight of 450.62 g/mol, XLogP of 6.86, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one is sourced from PubChem (CID 23300253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).