3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one

C15H28N2O — CID 136560730

IUPAC3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one
SMILESCCC1(C)CCCN(CC2CCCCNC2=O)C1
InChIInChI=1S/C15H28N2O/c1-3-15(2)8-6-10-17(12-15)11-13-7-4-5-9-16-14(13)18/h13H,3-12H2,1-2H3,(H,16,18)
InChIKeyHPZYLTRRZKKQKV-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.41
Rot. Bonds3

About 3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one

3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one (PubChem CID 136560730) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one
PubChem CID136560730
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one
SMILESCCC1(C)CCCN(CC2CCCCNC2=O)C1
InChIInChI=1S/C15H28N2O/c1-3-15(2)8-6-10-17(12-15)11-13-7-4-5-9-16-14(13)18/h13H,3-12H2,1-2H3,(H,16,18)
InChIKeyHPZYLTRRZKKQKV-UHFFFAOYSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one?
The IUPAC name of 3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one (CID 136560730) is 3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one.
What is the SMILES notation for 3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one?
The canonical SMILES for 3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one is CCC1(C)CCCN(CC2CCCCNC2=O)C1.
What is the InChIKey of 3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one?
The InChIKey is HPZYLTRRZKKQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-3-15(2)8-6-10-17(12-15)11-13-7-4-5-9-16-14(13)18/h13H,3-12H2,1-2H3,(H,16,18).
What are the key properties of 3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one?
3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one has a molecular weight of 252.40 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-3-methylpiperidin-1-yl)methyl]azepan-2-one is sourced from PubChem (CID 136560730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).