2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone

C17H25NO — CID 43219875

IUPAC2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CN2CCCCCCC2)c(C)c1
InChIInChI=1S/C17H25NO/c1-14-8-9-16(15(2)12-14)17(19)13-18-10-6-4-3-5-7-11-18/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyCGHPRMIPQXEPIW-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.75
Rot. Bonds3

About 2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone

2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone (PubChem CID 43219875) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
PubChem CID43219875
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CN2CCCCCCC2)c(C)c1
InChIInChI=1S/C17H25NO/c1-14-8-9-16(15(2)12-14)17(19)13-18-10-6-4-3-5-7-11-18/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyCGHPRMIPQXEPIW-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone 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

2-(4-cyclohexylpiperazin-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 90643116
1-(2,4-dimethylphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219443
1-(2,4-dimethylphenyl)-2-(3-hydroxyazetidin-1-yl)ethanone
CID 121200226
1-(2,4-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836618
1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110366640
1-(2,4-dimethylphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 60650789
2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 43219868
1-(2,4-dimethylphenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110366678
ethane;1-(4-methylphenyl)-2-pyrrolidin-1-ylethanone
CID 156853457
2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 103535673
1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one
CID 114501233
1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62031456

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone (CID 43219875) is 2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)CN2CCCCCCC2)c(C)c1.
What is the InChIKey of 2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The InChIKey is CGHPRMIPQXEPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-14-8-9-16(15(2)12-14)17(19)13-18-10-6-4-3-5-7-11-18/h8-9,12H,3-7,10-11,13H2,1-2H3.
What are the key properties of 2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone?
2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone has a molecular weight of 259.39 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 43219875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).