2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone

C18H27NO — CID 43219868

IUPAC2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CN2CCCCCCC2)c(C)c1
InChIInChI=1S/C18H27NO/c1-14-11-15(2)18(16(3)12-14)17(20)13-19-9-7-5-4-6-8-10-19/h11-12H,4-10,13H2,1-3H3
InChIKeySIJUSMJSCSVKFP-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.06
Rot. Bonds3

About 2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone

2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone (PubChem CID 43219868) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
PubChem CID43219868
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CN2CCCCCCC2)c(C)c1
InChIInChI=1S/C18H27NO/c1-14-11-15(2)18(16(3)12-14)17(20)13-19-9-7-5-4-6-8-10-19/h11-12H,4-10,13H2,1-3H3
InChIKeySIJUSMJSCSVKFP-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 62036993
2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 107405306
1-(4-ethoxy-2,6-dimethylphenyl)-2-piperidin-1-ylethanone
CID 82053135
4-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]piperazine-1-carbaldehyde
CID 94283320
2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 43219875
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 115560594
2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 110366745
2-(2,2-dimethylmorpholin-4-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 43797424
2-[3-(methoxymethyl)pyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)ethanone
CID 64597172
2-piperidin-1-yl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191529
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-1-(2,4,6-trimethylphenyl)ethanone
CID 81465416
3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7609704

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone (CID 43219868) is 2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CN2CCCCCCC2)c(C)c1.
What is the InChIKey of 2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is SIJUSMJSCSVKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-14-11-15(2)18(16(3)12-14)17(20)13-19-9-7-5-4-6-8-10-19/h11-12H,4-10,13H2,1-3H3.
What are the key properties of 2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 273.42 g/mol, XLogP of 4.06, 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-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 43219868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).