2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one

C17H33N3O — CID 116676746

IUPAC2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one
SMILESCCCCN(C)CC1CCN(C(=O)C(C)C2CNC2)CC1
InChIInChI=1S/C17H33N3O/c1-4-5-8-19(3)13-15-6-9-20(10-7-15)17(21)14(2)16-11-18-12-16/h14-16,18H,4-13H2,1-3H3
InChIKeyYPQHVUJBDQITSE-UHFFFAOYSA-N
MW295.47 g/mol
LogP1.81
Rot. Bonds7

About 2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one

2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one (PubChem CID 116676746) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one
PubChem CID116676746
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one
SMILESCCCCN(C)CC1CCN(C(=O)C(C)C2CNC2)CC1
InChIInChI=1S/C17H33N3O/c1-4-5-8-19(3)13-15-6-9-20(10-7-15)17(21)14(2)16-11-18-12-16/h14-16,18H,4-13H2,1-3H3
InChIKeyYPQHVUJBDQITSE-UHFFFAOYSA-N
XLogP1.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 61164403
2-(azetidin-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 116674207
2-(azetidin-3-yl)-1-(3-ethylpyrrolidin-1-yl)propan-1-one
CID 116678920
(2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 104907905
2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid
CID 119134803
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-methoxyethanone
CID 61244693
2-(azetidin-3-yl)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 116674572
2-(azetidin-3-yl)-1-(4-methylazepan-1-yl)propan-1-one
CID 116677899
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 63663822
[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(3-methylpyrrolidin-2-yl)methanone
CID 102778861
N-methyl-N-[(4-propan-2-ylcyclohexyl)methyl]butan-1-amine
CID 170005611
4-[2-(azetidin-3-yl)propanoyl]-N-ethylpiperazine-1-carboxamide
CID 116676223

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one (CID 116676746) is 2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one is CCCCN(C)CC1CCN(C(=O)C(C)C2CNC2)CC1.
What is the InChIKey of 2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is YPQHVUJBDQITSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O/c1-4-5-8-19(3)13-15-6-9-20(10-7-15)17(21)14(2)16-11-18-12-16/h14-16,18H,4-13H2,1-3H3.
What are the key properties of 2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one?
2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 295.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 116676746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).