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

C16H31N3O — CID 63849576

IUPAC3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one
SMILESCC(C)(C)NCC1CCCCN1C1CCCCNC1=O
InChIInChI=1S/C16H31N3O/c1-16(2,3)18-12-13-8-5-7-11-19(13)14-9-4-6-10-17-15(14)20/h13-14,18H,4-12H2,1-3H3,(H,17,20)
InChIKeyZDCNVFWQVBQEJV-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.90
Rot. Bonds3

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

3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one (PubChem CID 63849576) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one
PubChem CID63849576
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one
SMILESCC(C)(C)NCC1CCCCN1C1CCCCNC1=O
InChIInChI=1S/C16H31N3O/c1-16(2,3)18-12-13-8-5-7-11-19(13)14-9-4-6-10-17-15(14)20/h13-14,18H,4-12H2,1-3H3,(H,17,20)
InChIKeyZDCNVFWQVBQEJV-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one
CID 63848597
3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one
CID 66261873
3-[2-(aminomethyl)pyrrolidin-1-yl]azepan-2-one
CID 63759546
N-[(1-cyclopentylpiperidin-2-yl)methyl]-2-methylpropan-2-amine
CID 63849757
3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one
CID 63343636
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
N-tert-butyl-2-[(tert-butylamino)methyl]piperidine-1-sulfonamide
CID 114813122
3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one
CID 115300701
3-(azocan-1-yl)piperidin-2-one
CID 90761480
2-[2-[(tert-butylamino)methyl]piperidin-1-yl]-N,N-diethylacetamide
CID 63849748
2-[2-[(tert-butylamino)methyl]piperidin-1-yl]-N-ethyl-N-methylacetamide
CID 55256274
N-[[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-2-amine
CID 62581633

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one?
The IUPAC name of 3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one (CID 63849576) is 3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one is CC(C)(C)NCC1CCCCN1C1CCCCNC1=O.
What is the InChIKey of 3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one?
The InChIKey is ZDCNVFWQVBQEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-16(2,3)18-12-13-8-5-7-11-19(13)14-9-4-6-10-17-15(14)20/h13-14,18H,4-12H2,1-3H3,(H,17,20).
What are the key properties of 3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one?
3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one has a molecular weight of 281.44 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one is sourced from PubChem (CID 63849576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).