2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone

C18H27NO2 — CID 107405306

IUPAC2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CN2CCCC(C)(O)CC2)c(C)c1
InChIInChI=1S/C18H27NO2/c1-13-10-14(2)17(15(3)11-13)16(20)12-19-8-5-6-18(4,21)7-9-19/h10-11,21H,5-9,12H2,1-4H3
InChIKeyWZWNIWNVULZERO-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.03
Rot. Bonds3

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

2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone (PubChem CID 107405306) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
PubChem CID107405306
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CN2CCCC(C)(O)CC2)c(C)c1
InChIInChI=1S/C18H27NO2/c1-13-10-14(2)17(15(3)11-13)16(20)12-19-8-5-6-18(4,21)7-9-19/h10-11,21H,5-9,12H2,1-4H3
InChIKeyWZWNIWNVULZERO-UHFFFAOYSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 43219868
2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone
CID 107405289
2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 62036993
2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 107405341
1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107405385
4-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]piperazine-1-carbaldehyde
CID 94283320
2-(2,2-dimethylmorpholin-4-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 43797424
2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone
CID 107405297
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 115560594
3-methyl-1-[(2,4,6-trimethylphenyl)methyl]piperidin-3-ol
CID 113343970
3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one
CID 107408651
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107405314

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone (CID 107405306) is 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CN2CCCC(C)(O)CC2)c(C)c1.
What is the InChIKey of 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is WZWNIWNVULZERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-10-14(2)17(15(3)11-13)16(20)12-19-8-5-6-18(4,21)7-9-19/h10-11,21H,5-9,12H2,1-4H3.
What are the key properties of 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 289.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 107405306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).