1-[3-(quinolin-4-ylamino)phenyl]octan-1-one

C23H26N2O — CID 159530108

IUPAC1-[3-(quinolin-4-ylamino)phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1cccc(Nc2ccnc3ccccc23)c1
InChIInChI=1S/C23H26N2O/c1-2-3-4-5-6-14-23(26)18-10-9-11-19(17-18)25-22-15-16-24-21-13-8-7-12-20(21)22/h7-13,15-17H,2-6,14H2,1H3,(H,24,25)
InChIKeyMCWRNSRNDGGRKJ-UHFFFAOYSA-N
MW346.47 g/mol
LogP6.52
Rot. Bonds9

About 1-[3-(quinolin-4-ylamino)phenyl]octan-1-one

1-[3-(quinolin-4-ylamino)phenyl]octan-1-one (PubChem CID 159530108) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[3-(quinolin-4-ylamino)phenyl]octan-1-one.

Molecular Properties

Compound Name1-[3-(quinolin-4-ylamino)phenyl]octan-1-one
PubChem CID159530108
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name1-[3-(quinolin-4-ylamino)phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1cccc(Nc2ccnc3ccccc23)c1
InChIInChI=1S/C23H26N2O/c1-2-3-4-5-6-14-23(26)18-10-9-11-19(17-18)25-22-15-16-24-21-13-8-7-12-20(21)22/h7-13,15-17H,2-6,14H2,1H3,(H,24,25)
InChIKeyMCWRNSRNDGGRKJ-UHFFFAOYSA-N
XLogP6.52
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 56.52
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

(E)-1-pyridin-4-yl-3-quinolin-2-ylprop-2-en-1-one
CID 25142799
4-Quinolinecarboxaldehyde
CID 78072
Meridine
CID 72473
11-Hydroxy ascididemin
CID 393838
Pfk-158
CID 71730058
SB 222200
CID 6604009
((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone
CID 9869033
4-methyl-3-(2-(quinolin-3-yl)ethynyl)-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 16109040
2-fluoro-9-oxo-N-[2-(pyridin-3-yl)propan-2-yl]-9,10-dihydroacridine-3-carboxamide
CID 16748022
2-Pyridyl(2-quinolyl)methanone
CID 2817968
4-tert-butyl-N-(quinolin-3-yl)benzamide
CID 797382
4-butyl-N-(quinolin-3-yl)benzamide
CID 1860395

Frequently Asked Questions

What is the IUPAC name of 1-[3-(quinolin-4-ylamino)phenyl]octan-1-one?
The IUPAC name of 1-[3-(quinolin-4-ylamino)phenyl]octan-1-one (CID 159530108) is 1-[3-(quinolin-4-ylamino)phenyl]octan-1-one.
What is the SMILES notation for 1-[3-(quinolin-4-ylamino)phenyl]octan-1-one?
The canonical SMILES for 1-[3-(quinolin-4-ylamino)phenyl]octan-1-one is CCCCCCCC(=O)c1cccc(Nc2ccnc3ccccc23)c1.
What is the InChIKey of 1-[3-(quinolin-4-ylamino)phenyl]octan-1-one?
The InChIKey is MCWRNSRNDGGRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-2-3-4-5-6-14-23(26)18-10-9-11-19(17-18)25-22-15-16-24-21-13-8-7-12-20(21)22/h7-13,15-17H,2-6,14H2,1H3,(H,24,25).
What are the key properties of 1-[3-(quinolin-4-ylamino)phenyl]octan-1-one?
1-[3-(quinolin-4-ylamino)phenyl]octan-1-one has a molecular weight of 346.47 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(quinolin-4-ylamino)phenyl]octan-1-one is sourced from PubChem (CID 159530108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).