3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one

C16H31N3O — CID 63848597

IUPAC3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one
SMILESCC(C)(C)NCC1CCN(C2CCCCNC2=O)CC1
InChIInChI=1S/C16H31N3O/c1-16(2,3)18-12-13-7-10-19(11-8-13)14-6-4-5-9-17-15(14)20/h13-14,18H,4-12H2,1-3H3,(H,17,20)
InChIKeyOJTVXKDBIHSODX-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.76
Rot. Bonds3

About 3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one

3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one (PubChem CID 63848597) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one
PubChem CID63848597
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one
SMILESCC(C)(C)NCC1CCN(C2CCCCNC2=O)CC1
InChIInChI=1S/C16H31N3O/c1-16(2,3)18-12-13-7-10-19(11-8-13)14-6-4-5-9-17-15(14)20/h13-14,18H,4-12H2,1-3H3,(H,17,20)
InChIKeyOJTVXKDBIHSODX-UHFFFAOYSA-N
XLogP1.76
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one?
The IUPAC name of 3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one (CID 63848597) is 3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one is CC(C)(C)NCC1CCN(C2CCCCNC2=O)CC1.
What is the InChIKey of 3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one?
The InChIKey is OJTVXKDBIHSODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-16(2,3)18-12-13-7-10-19(11-8-13)14-6-4-5-9-17-15(14)20/h13-14,18H,4-12H2,1-3H3,(H,17,20).
What are the key properties of 3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one?
3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one has a molecular weight of 281.44 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one is sourced from PubChem (CID 63848597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).