(3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone

C22H21Cl2N3O — CID 108754708

IUPAC(3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nc2c(C)cccc12
InChIInChI=1S/C22H21Cl2N3O/c1-14-4-3-5-17-15(2)12-20(25-21(14)17)26-8-10-27(11-9-26)22(28)16-6-7-18(23)19(24)13-16/h3-7,12-13H,8-11H2,1-2H3
InChIKeyWPQBAGXEUHFZKZ-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.12
Rot. Bonds2

About (3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone

(3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone (PubChem CID 108754708) has the molecular formula C22H21Cl2N3O and a molecular weight of 414.34 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
PubChem CID108754708
Molecular FormulaC22H21Cl2N3O
Molecular Weight414.34 g/mol
Exact Mass413.11
IUPAC Name(3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nc2c(C)cccc12
InChIInChI=1S/C22H21Cl2N3O/c1-14-4-3-5-17-15(2)12-20(25-21(14)17)26-8-10-27(11-9-26)22(28)16-6-7-18(23)19(24)13-16/h3-7,12-13H,8-11H2,1-2H3
InChIKeyWPQBAGXEUHFZKZ-UHFFFAOYSA-N
XLogP5.12
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-difluorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731295
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 108754718
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 108731152
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108754711
(4-chlorophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764370
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 108731197
(4-chloro-3-nitrophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108741823
2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108754755
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731180
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 108731282
3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108731281

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone (CID 108754708) is (3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nc2c(C)cccc12.
What is the InChIKey of (3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone?
The InChIKey is WPQBAGXEUHFZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O/c1-14-4-3-5-17-15(2)12-20(25-21(14)17)26-8-10-27(11-9-26)22(28)16-6-7-18(23)19(24)13-16/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of (3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone has a molecular weight of 414.34 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 108754708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).