1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone

C25H21ClFN3O2 — CID 123461220

IUPAC1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cccc(CCN)c1
InChIInChI=1S/C25H21ClFN3O2/c1-14(31)20-13-29-23-6-5-16(17-11-21(26)25(32)22(27)12-17)10-19(23)24(20)30-18-4-2-3-15(9-18)7-8-28/h2-6,9-13,32H,7-8,28H2,1H3,(H,29,30)
InChIKeyFICAVPWWRWZDDF-UHFFFAOYSA-N
MW449.91 g/mol
LogP5.85
Rot. Bonds6

About 1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone

1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone (PubChem CID 123461220) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone
PubChem CID123461220
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cccc(CCN)c1
InChIInChI=1S/C25H21ClFN3O2/c1-14(31)20-13-29-23-6-5-16(17-11-21(26)25(32)22(27)12-17)10-19(23)24(20)30-18-4-2-3-15(9-18)7-8-28/h2-6,9-13,32H,7-8,28H2,1H3,(H,29,30)
InChIKeyFICAVPWWRWZDDF-UHFFFAOYSA-N
XLogP5.85
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone with MolForge

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Related Compounds

1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone
CID 118671366
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-(cyclohexylamino)quinolin-3-yl]ethanone
CID 123548412
[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 163617926
4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide
CID 66715099
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane
CID 161417725
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 66715804
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone
CID 66715945
1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone
CID 123414045
1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone
CID 66716195
1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone
CID 123885042
2-chloro-4-[4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-ethylquinolin-6-yl]-6-fluorophenol
CID 118658953
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride
CID 86692972

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone?
The IUPAC name of 1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone (CID 123461220) is 1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cccc(CCN)c1.
What is the InChIKey of 1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone?
The InChIKey is FICAVPWWRWZDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c1-14(31)20-13-29-23-6-5-16(17-11-21(26)25(32)22(27)12-17)10-19(23)24(20)30-18-4-2-3-15(9-18)7-8-28/h2-6,9-13,32H,7-8,28H2,1H3,(H,29,30).
What are the key properties of 1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone?
1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone has a molecular weight of 449.91 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone is sourced from PubChem (CID 123461220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).