1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

C27H33N3O2 — CID 108731248

IUPAC1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)c1
InChIInChI=1S/C27H33N3O2/c1-18(2)22-10-9-19(3)15-24(22)32-17-26(31)30-13-11-29(12-14-30)25-16-21(5)23-8-6-7-20(4)27(23)28-25/h6-10,15-16,18H,11-14,17H2,1-5H3
InChIKeyGQLSJRNJEHAIQG-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.01
Rot. Bonds5

About 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (PubChem CID 108731248) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
PubChem CID108731248
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)c1
InChIInChI=1S/C27H33N3O2/c1-18(2)22-10-9-19(3)15-24(22)32-17-26(31)30-13-11-29(12-14-30)25-16-21(5)23-8-6-7-20(4)27(23)28-25/h6-10,15-16,18H,11-14,17H2,1-5H3
InChIKeyGQLSJRNJEHAIQG-UHFFFAOYSA-N
XLogP5.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone with MolForge

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Related Compounds

1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108731191
2-(2,4-dichlorophenoxy)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108754806
2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 108741580
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 108731279
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 17110281
3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108731281
methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate
CID 108731300
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729564
1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 50896062
4-methyl-1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pentan-1-one
CID 60548006
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
CID 108754811
1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496771

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (CID 108731248) is 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is Cc1ccc(C(C)C)c(OCC(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)c1.
What is the InChIKey of 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The InChIKey is GQLSJRNJEHAIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-18(2)22-10-9-19(3)15-24(22)32-17-26(31)30-13-11-29(12-14-30)25-16-21(5)23-8-6-7-20(4)27(23)28-25/h6-10,15-16,18H,11-14,17H2,1-5H3.
What are the key properties of 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone has a molecular weight of 431.58 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 108731248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).