1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one

C16H24N2O2 — CID 124593638

IUPAC1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
SMILESCc1ccc(C)c(OCCC(=O)N2CCC[C@H](N)C2)c1
InChIInChI=1S/C16H24N2O2/c1-12-5-6-13(2)15(10-12)20-9-7-16(19)18-8-3-4-14(17)11-18/h5-6,10,14H,3-4,7-9,11,17H2,1-2H3/t14-/m0/s1
InChIKeyGLVCLLBODKOGEL-AWEZNQCLSA-N
MW276.38 g/mol
LogP2.02
Rot. Bonds4

About 1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one

1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one (PubChem CID 124593638) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
PubChem CID124593638
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
SMILESCc1ccc(C)c(OCCC(=O)N2CCC[C@H](N)C2)c1
InChIInChI=1S/C16H24N2O2/c1-12-5-6-13(2)15(10-12)20-9-7-16(19)18-8-3-4-14(17)11-18/h5-6,10,14H,3-4,7-9,11,17H2,1-2H3/t14-/m0/s1
InChIKeyGLVCLLBODKOGEL-AWEZNQCLSA-N
XLogP2.02
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminopiperidin-1-yl)-3-(2,3,5-trimethylphenoxy)propan-1-one
CID 119378169
3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575112
1-[(3S)-3-aminopiperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 124628215
1-[(3R)-3-aminopiperidin-1-yl]-3-(2-methoxyphenoxy)propan-1-one
CID 124593466
3-(2,4-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124594599
1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-amine
CID 61295726
3-amino-N-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 131911189
1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 45426975
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124611665
3-(2,4-dimethylphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575300
1-(3-aminopiperidin-1-yl)-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119377741
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 120656871

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one?
The IUPAC name of 1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one (CID 124593638) is 1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one?
The canonical SMILES for 1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one is Cc1ccc(C)c(OCCC(=O)N2CCC[C@H](N)C2)c1.
What is the InChIKey of 1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one?
The InChIKey is GLVCLLBODKOGEL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-5-6-13(2)15(10-12)20-9-7-16(19)18-8-3-4-14(17)11-18/h5-6,10,14H,3-4,7-9,11,17H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one?
1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one is sourced from PubChem (CID 124593638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).