3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one

C16H24N2O2 — CID 119751577

IUPAC3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCC(COc2ccccc2)CC1
InChIInChI=1S/C16H24N2O2/c1-13(17)11-16(19)18-9-7-14(8-10-18)12-20-15-5-3-2-4-6-15/h2-6,13-14H,7-12,17H2,1H3
InChIKeyLGQIULCGQTUVDP-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.04
Rot. Bonds5

About 3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one

3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one (PubChem CID 119751577) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one
PubChem CID119751577
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCC(COc2ccccc2)CC1
InChIInChI=1S/C16H24N2O2/c1-13(17)11-16(19)18-9-7-14(8-10-18)12-20-15-5-3-2-4-6-15/h2-6,13-14H,7-12,17H2,1H3
InChIKeyLGQIULCGQTUVDP-UHFFFAOYSA-N
XLogP2.04
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-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

3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119801036
2-hydroxy-1-[4-(phenoxymethyl)piperidin-1-yl]ethanone
CID 100667514
4-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 119304918
4-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119304917
3-amino-1-[4-(methoxymethyl)piperidin-1-yl]butan-1-one
CID 63979201
2-amino-1-[4-(phenoxymethyl)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119304911
2-(1-hydroxycyclohexyl)-1-[4-(phenoxymethyl)piperidin-1-yl]ethanone
CID 111446341
(1-aminocyclopentyl)-[4-(phenoxymethyl)piperidin-1-yl]methanone
CID 119304906
2-methyl-3-(methylamino)-1-[4-(phenoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119751564
3-amino-1-(4-benzoylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119699766
2-amino-2-(oxan-4-yl)-1-[4-(phenoxymethyl)piperidin-1-yl]ethanone
CID 120789992
2-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]-1-[4-(phenoxymethyl)piperidin-1-yl]ethanone
CID 97021453

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one (CID 119751577) is 3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one is CC(N)CC(=O)N1CCC(COc2ccccc2)CC1.
What is the InChIKey of 3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one?
The InChIKey is LGQIULCGQTUVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13(17)11-16(19)18-9-7-14(8-10-18)12-20-15-5-3-2-4-6-15/h2-6,13-14H,7-12,17H2,1H3.
What are the key properties of 3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one?
3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 119751577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).