3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one

C16H30N2O2 — CID 110196380

IUPAC3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCCCC1CN1CCOCC1
InChIInChI=1S/C16H30N2O2/c1-14(2)12-16(19)18-7-5-3-4-6-15(18)13-17-8-10-20-11-9-17/h14-15H,3-13H2,1-2H3
InChIKeyCXJJJEBVFPDZBL-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.14
Rot. Bonds4

About 3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one

3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one (PubChem CID 110196380) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one
PubChem CID110196380
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCCCC1CN1CCOCC1
InChIInChI=1S/C16H30N2O2/c1-14(2)12-16(19)18-7-5-3-4-6-15(18)13-17-8-10-20-11-9-17/h14-15H,3-13H2,1-2H3
InChIKeyCXJJJEBVFPDZBL-UHFFFAOYSA-N
XLogP2.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-3-methylbutan-1-one
CID 110196088
[(5AS,9AS)-1-(2-Methoxyethyl)octahydropyrido[3,4-E][1,4]oxazepin-8(1H)-YL](cyclobutyl)methanone
CID 110196093
1-[(5aS,9aS)-1-(2-methoxyethyl)octahydropyrido[3,4-e][1,4]oxazepin-8(1H)-yl]-2-methyl-1-propanone
CID 110196094
1-Methyl-7-(morpholinocarbonyl)-2-azepanone
CID 110196297
Cyclopentyl-[2-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 110196384
2-Methyl-1-[4-(morpholin-4-ylmethyl)azepan-1-yl]propan-1-one
CID 110196395
3-Methoxy-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]propan-1-one
CID 124042354
3-Cyclopentyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]propan-1-one
CID 124042358
2-Cyclopentyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]ethanone
CID 124042359
Cyclopropyl-[2-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 110196382
3-Methyl-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 58333434
2-Methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate
CID 67768017

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one (CID 110196380) is 3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one is CC(C)CC(=O)N1CCCCCC1CN1CCOCC1.
What is the InChIKey of 3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one?
The InChIKey is CXJJJEBVFPDZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-14(2)12-16(19)18-7-5-3-4-6-15(18)13-17-8-10-20-11-9-17/h14-15H,3-13H2,1-2H3.
What are the key properties of 3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one?
3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one has a molecular weight of 282.43 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one is sourced from PubChem (CID 110196380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).