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

C17H25NO — CID 116582657

IUPAC1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)C2CCCCCN2)c(C)c1
InChIInChI=1S/C17H25NO/c1-12-9-13(2)15(14(3)10-12)11-17(19)16-7-5-4-6-8-18-16/h9-10,16,18H,4-8,11H2,1-3H3
InChIKeyWAAUCJDPCQNMQW-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.26
Rot. Bonds3

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

1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone (PubChem CID 116582657) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone
PubChem CID116582657
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)C2CCCCCN2)c(C)c1
InChIInChI=1S/C17H25NO/c1-12-9-13(2)15(14(3)10-12)11-17(19)16-7-5-4-6-8-18-16/h9-10,16,18H,4-8,11H2,1-3H3
InChIKeyWAAUCJDPCQNMQW-UHFFFAOYSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dimethylphenyl)-1-piperidin-2-ylethanone
CID 116547886
1-(azepan-2-yl)-2-(2,6-difluorophenyl)ethanone
CID 114935433
azepan-2-yl-(2,4-dimethylphenyl)methanone
CID 116582486
(3,5-dimethylphenyl)-piperidin-2-ylmethanone
CID 82285234
2-(4-ethylphenyl)-1-piperidin-2-ylethanone
CID 116547776
(2-methoxy-4,6-dimethylphenyl)-piperidin-2-ylmethanone
CID 82498560
1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116582673
carbonic acid;1-(2-methylcyclopentyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 70256242
1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone
CID 116582482
2-(2,6-dimethylphenyl)-1-(1-ethylpiperidin-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-piperidin-2-ylethanone;hydrochloride
CID 157332911
1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone
CID 116582555
1-(azepan-2-yl)-2-(3-fluorophenyl)ethanone
CID 116582471

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone (CID 116582657) is 1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(CC(=O)C2CCCCCN2)c(C)c1.
What is the InChIKey of 1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is WAAUCJDPCQNMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-12-9-13(2)15(14(3)10-12)11-17(19)16-7-5-4-6-8-18-16/h9-10,16,18H,4-8,11H2,1-3H3.
What are the key properties of 1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone?
1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 259.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 116582657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).