1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone

C28H26Cl2N4O — CID 118671328

IUPAC1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)cc(Cl)c3)cc2c1Nc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C28H26Cl2N4O/c1-18(35)26-16-32-27-7-4-20(21-12-22(29)15-23(30)13-21)14-25(27)28(26)33-24-5-2-19(3-6-24)17-34-10-8-31-9-11-34/h2-7,12-16,31H,8-11,17H2,1H3,(H,32,33)
InChIKeyRAKKOOVPZJAZOA-UHFFFAOYSA-N
MW505.45 g/mol
LogP6.56
Rot. Bonds6

About 1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone

1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone (PubChem CID 118671328) has the molecular formula C28H26Cl2N4O and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone
PubChem CID118671328
Molecular FormulaC28H26Cl2N4O
Molecular Weight505.45 g/mol
Exact Mass504.15
IUPAC Name1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)cc(Cl)c3)cc2c1Nc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C28H26Cl2N4O/c1-18(35)26-16-32-27-7-4-20(21-12-22(29)15-23(30)13-21)14-25(27)28(26)33-24-5-2-19(3-6-24)17-34-10-8-31-9-11-34/h2-7,12-16,31H,8-11,17H2,1H3,(H,32,33)
InChIKeyRAKKOOVPZJAZOA-UHFFFAOYSA-N
XLogP6.56
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane
CID 157117379
1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone
CID 66716195
1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone
CID 123414045
4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide
CID 66715099
2-chloro-4-[3-(cyclopropylmethyl)-4-[4-(morpholin-4-ylmethyl)anilino]quinolin-6-yl]-6-methoxyphenol
CID 118658942
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride
CID 86692972
1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone
CID 123461220
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone
CID 148973669
1-[4-anilino-6-[6-(butylamino)-3-pyridinyl]quinolin-3-yl]ethanone
CID 161061498
4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one
CID 123768681
3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine
CID 126530579

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone (CID 118671328) is 1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3cc(Cl)cc(Cl)c3)cc2c1Nc1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone?
The InChIKey is RAKKOOVPZJAZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O/c1-18(35)26-16-32-27-7-4-20(21-12-22(29)15-23(30)13-21)14-25(27)28(26)33-24-5-2-19(3-6-24)17-34-10-8-31-9-11-34/h2-7,12-16,31H,8-11,17H2,1H3,(H,32,33).
What are the key properties of 1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone?
1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone has a molecular weight of 505.45 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone is sourced from PubChem (CID 118671328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).