1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one

C20H26ClN3O — CID 166485394

IUPAC1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCc1ccc2nc(Cl)c(N3CCN(C(=O)CC(C)(C)C)CC3)cc2c1
InChIInChI=1S/C20H26ClN3O/c1-14-5-6-16-15(11-14)12-17(19(21)22-16)23-7-9-24(10-8-23)18(25)13-20(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3
InChIKeyNMMHECCTGPINIW-UHFFFAOYSA-N
MW359.90 g/mol
LogP4.28
Rot. Bonds2

About 1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 166485394) has the molecular formula C20H26ClN3O and a molecular weight of 359.90 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID166485394
Molecular FormulaC20H26ClN3O
Molecular Weight359.90 g/mol
Exact Mass359.18
IUPAC Name1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCc1ccc2nc(Cl)c(N3CCN(C(=O)CC(C)(C)C)CC3)cc2c1
InChIInChI=1S/C20H26ClN3O/c1-14-5-6-16-15(11-14)12-17(19(21)22-16)23-7-9-24(10-8-23)18(25)13-20(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3
InChIKeyNMMHECCTGPINIW-UHFFFAOYSA-N
XLogP4.28
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803941
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
3,3-dimethyl-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]butan-1-one
CID 110727422
3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 814778
2-amino-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
CID 4741095
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7539109
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one
CID 110804061
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 8925068
1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea
CID 1056376
ethyl 4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methylquinolin-2-yl]piperazine-1-carboxylate
CID 25327558
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 166485394) is 1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one is Cc1ccc2nc(Cl)c(N3CCN(C(=O)CC(C)(C)C)CC3)cc2c1.
What is the InChIKey of 1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is NMMHECCTGPINIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O/c1-14-5-6-16-15(11-14)12-17(19(21)22-16)23-7-9-24(10-8-23)18(25)13-20(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3.
What are the key properties of 1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 359.90 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-methylquinolin-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 166485394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).