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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]propanamide
CID 11735999
2-Piperazinone, 1-[2-(cyclohexylamino)ethyl]-3,3,5,5-tetramethyl-
CID 15165099
Piperidine-2-carboxylic acid tert-butylamide
CID 5289197
2-(4-cyclohexylpiperazin-1-yl)-2-methyl-N-propan-2-ylpropanamide
CID 49853885
N-tert-butylpiperidine-2-carboxamide
CID 3318550
N-(2-oxoazepan-3-yl)acetamide
CID 14289832
3-(dimethylamino)hexahydro-2H-azepin-2-one
CID 112206
(2S)-aminobutyryl-(R)-pipecolinic acid amide
CID 11672950
1-((S)-2-aminobutanoyl)-N-butylazepane-2-carboxamide
CID 44421592
2-Amino-1-piperidin-1-yl-hexan-1-one
CID 44364102
N-cyclohexyl-2-piperazin-1-ylhexanamide
CID 49853672
(3S,6S)-3-Butyl-6-methylpiperazine-2,5-dione
CID 89835123

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).