N-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide

C21H21FN2O2 — CID 59192103

IUPACN-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide
SMILESCCCCOc1ccc(F)c(CNC(=O)c2ccc3ncccc3c2)c1
InChIInChI=1S/C21H21FN2O2/c1-2-3-11-26-18-7-8-19(22)17(13-18)14-24-21(25)16-6-9-20-15(12-16)5-4-10-23-20/h4-10,12-13H,2-3,11,14H2,1H3,(H,24,25)
InChIKeyQDTKYCWGLMJJKB-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.48
Rot. Bonds7

About N-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide

N-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide (PubChem CID 59192103) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is N-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide
PubChem CID59192103
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC NameN-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide
SMILESCCCCOc1ccc(F)c(CNC(=O)c2ccc3ncccc3c2)c1
InChIInChI=1S/C21H21FN2O2/c1-2-3-11-26-18-7-8-19(22)17(13-18)14-24-21(25)16-6-9-20-15(12-16)5-4-10-23-20/h4-10,12-13H,2-3,11,14H2,1H3,(H,24,25)
InChIKeyQDTKYCWGLMJJKB-UHFFFAOYSA-N
XLogP4.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxyphenyl)methyl]quinoline-6-carboxamide
CID 59192120
N-[(2-fluoro-4-hydroxyphenyl)methyl]quinoline-6-carboxamide
CID 59192233
N-octylquinoline-6-carboxamide
CID 68863650
N-[(2-fluoro-3-hept-2-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68733437
N-[(4-fluorophenyl)methyl]quinoline-6-carboxamide
CID 59192191
N-[[3-[(E)-oct-5-enoxy]phenyl]methyl]quinoline-6-carboxamide
CID 68781419
N-[(2-fluoro-3-phenoxyphenyl)methyl]quinoline-6-carboxamide
CID 59192109
N-[(2-fluorophenyl)methyl]-4-pentoxybenzamide
CID 17068474
N-[[2-(2-methoxyphenoxy)-3-pyridinyl]methyl]quinoline-6-carboxamide
CID 56738127
N-[(3-hept-5-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68732822
N-[[3-(3-pyrrol-1-ylpropoxy)phenyl]methyl]quinoline-6-carboxamide
CID 59192260
N-[(3-pent-3-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68734738

Frequently Asked Questions

What is the IUPAC name of N-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide?
The IUPAC name of N-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide (CID 59192103) is N-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide?
The canonical SMILES for N-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide is CCCCOc1ccc(F)c(CNC(=O)c2ccc3ncccc3c2)c1.
What is the InChIKey of N-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide?
The InChIKey is QDTKYCWGLMJJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-2-3-11-26-18-7-8-19(22)17(13-18)14-24-21(25)16-6-9-20-15(12-16)5-4-10-23-20/h4-10,12-13H,2-3,11,14H2,1H3,(H,24,25).
What are the key properties of N-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide?
N-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide has a molecular weight of 352.41 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-butoxy-2-fluorophenyl)methyl]quinoline-6-carboxamide is sourced from PubChem (CID 59192103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).