2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one

C16H29NO — CID 104691871

IUPAC2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one
SMILESCCC1CCCCCN1CC1CC(C)CCC1=O
InChIInChI=1S/C16H29NO/c1-3-15-7-5-4-6-10-17(15)12-14-11-13(2)8-9-16(14)18/h13-15H,3-12H2,1-2H3
InChIKeyLIOBWTJQDDIAKD-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.65
Rot. Bonds3

About 2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one

2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one (PubChem CID 104691871) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one
PubChem CID104691871
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one
SMILESCCC1CCCCCN1CC1CC(C)CCC1=O
InChIInChI=1S/C16H29NO/c1-3-15-7-5-4-6-10-17(15)12-14-11-13(2)8-9-16(14)18/h13-15H,3-12H2,1-2H3
InChIKeyLIOBWTJQDDIAKD-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-ethylazepan-1-yl)methyl]cyclohexan-1-one
CID 104691901
2-[(2-ethylpiperidin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 55106254
2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-4-methylcyclohexan-1-one
CID 63634778
6-[(2-ethylazepan-1-yl)methyl]-2,2-dimethylcyclohexan-1-one
CID 104691903
2-[(4-cyclopentylpiperazin-1-yl)methyl]-4-methylcyclohexan-1-one
CID 62612244
4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]cyclohexan-1-one
CID 79945244
4-methyl-2-[(3-methylmorpholin-4-yl)methyl]cyclohexan-1-one
CID 62612861
2-[(3,5-dimethylpiperidin-1-yl)methyl]-4-methylcyclohexan-1-one
CID 62612344
4-methyl-2-[(2-methylmorpholin-4-yl)methyl]cyclohexan-1-one
CID 62613668
(2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one
CID 124678182
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methylcyclohexan-1-one
CID 55094256
2-[(2,4-dimethylpiperidin-1-yl)methyl]cyclohexan-1-one
CID 45097785

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one?
The IUPAC name of 2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one (CID 104691871) is 2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one?
The canonical SMILES for 2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one is CCC1CCCCCN1CC1CC(C)CCC1=O.
What is the InChIKey of 2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one?
The InChIKey is LIOBWTJQDDIAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-3-15-7-5-4-6-10-17(15)12-14-11-13(2)8-9-16(14)18/h13-15H,3-12H2,1-2H3.
What are the key properties of 2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one?
2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one has a molecular weight of 251.41 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylazepan-1-yl)methyl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 104691871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).