3-(3,5-dimethylcyclohexyl)azepan-2-one

C14H25NO — CID 104679675

IUPAC3-(3,5-dimethylcyclohexyl)azepan-2-one
SMILESCC1CC(C)CC(C2CCCCNC2=O)C1
InChIInChI=1S/C14H25NO/c1-10-7-11(2)9-12(8-10)13-5-3-4-6-15-14(13)16/h10-13H,3-9H2,1-2H3,(H,15,16)
InChIKeyMEUNRZJUAZZVFQ-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.97
Rot. Bonds1

About 3-(3,5-dimethylcyclohexyl)azepan-2-one

3-(3,5-dimethylcyclohexyl)azepan-2-one (PubChem CID 104679675) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 3-(3,5-dimethylcyclohexyl)azepan-2-one.

Molecular Properties

Compound Name3-(3,5-dimethylcyclohexyl)azepan-2-one
PubChem CID104679675
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name3-(3,5-dimethylcyclohexyl)azepan-2-one
SMILESCC1CC(C)CC(C2CCCCNC2=O)C1
InChIInChI=1S/C14H25NO/c1-10-7-11(2)9-12(8-10)13-5-3-4-6-15-14(13)16/h10-13H,3-9H2,1-2H3,(H,15,16)
InChIKeyMEUNRZJUAZZVFQ-UHFFFAOYSA-N
XLogP2.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-cyclohexylpiperidin-2-one
CID 124514859
3-methylazepan-2-one;molecular hydrogen
CID 142072840
3-methylazepan-2-one
CID 581216
3-methyl-azacycloundecan-2-one
CID 118421477
3-methylazonan-2-one
CID 59032742
5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
CID 130136263
3-(4-ethylcyclohexyl)piperidin-2-one
CID 104679227
3-cyclobutylpyrrolidin-2-one
CID 105428038
3-[(3,5-dimethylcyclohexyl)amino]piperidin-2-one
CID 64751431
3-(2-oxopiperidin-4-yl)piperidin-2-one
CID 118294795
ethane;3-methylazepan-2-one;propane
CID 142177771
3-cyclohex-2-en-1-ylazepan-2-one
CID 114620899

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylcyclohexyl)azepan-2-one?
The IUPAC name of 3-(3,5-dimethylcyclohexyl)azepan-2-one (CID 104679675) is 3-(3,5-dimethylcyclohexyl)azepan-2-one.
What is the SMILES notation for 3-(3,5-dimethylcyclohexyl)azepan-2-one?
The canonical SMILES for 3-(3,5-dimethylcyclohexyl)azepan-2-one is CC1CC(C)CC(C2CCCCNC2=O)C1.
What is the InChIKey of 3-(3,5-dimethylcyclohexyl)azepan-2-one?
The InChIKey is MEUNRZJUAZZVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-10-7-11(2)9-12(8-10)13-5-3-4-6-15-14(13)16/h10-13H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 3-(3,5-dimethylcyclohexyl)azepan-2-one?
3-(3,5-dimethylcyclohexyl)azepan-2-one has a molecular weight of 223.36 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylcyclohexyl)azepan-2-one is sourced from PubChem (CID 104679675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).