4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one

C25H29N3O2 — CID 108764157

IUPAC4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one
SMILESCc1cccc(C)c1OCCCC(=O)N1CCN(c2ccc3ccccc3n2)CC1
InChIInChI=1S/C25H29N3O2/c1-19-7-5-8-20(2)25(19)30-18-6-11-24(29)28-16-14-27(15-17-28)23-13-12-21-9-3-4-10-22(21)26-23/h3-5,7-10,12-13H,6,11,14-18H2,1-2H3
InChIKeyYTZYPEFHAGCUJK-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.36
Rot. Bonds6

About 4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one

4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 108764157) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID108764157
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one
SMILESCc1cccc(C)c1OCCCC(=O)N1CCN(c2ccc3ccccc3n2)CC1
InChIInChI=1S/C25H29N3O2/c1-19-7-5-8-20(2)25(19)30-18-6-11-24(29)28-16-14-27(15-17-28)23-13-12-21-9-3-4-10-22(21)26-23/h3-5,7-10,12-13H,6,11,14-18H2,1-2H3
InChIKeyYTZYPEFHAGCUJK-UHFFFAOYSA-N
XLogP4.36
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-naphthalen-2-yloxy-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one
CID 108764163
4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755393
1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569037
4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108765125
4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536173
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444
ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
CID 670873
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
CID 108754811
2-[4-[2-oxo-2-(4-quinolin-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 4310270
2-amino-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 3063580
2-piperidin-1-yl-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 567081
3,3-diphenyl-1-(4-quinolin-2-ylpiperazin-1-yl)propan-1-one
CID 108741630

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one (CID 108764157) is 4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one is Cc1cccc(C)c1OCCCC(=O)N1CCN(c2ccc3ccccc3n2)CC1.
What is the InChIKey of 4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is YTZYPEFHAGCUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-19-7-5-8-20(2)25(19)30-18-6-11-24(29)28-16-14-27(15-17-28)23-13-12-21-9-3-4-10-22(21)26-23/h3-5,7-10,12-13H,6,11,14-18H2,1-2H3.
What are the key properties of 4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one?
4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 403.53 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 108764157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).