1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone

C15H22N2O2 — CID 124628173

IUPAC1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCC[C@H](N)C2)cc1C
InChIInChI=1S/C15H22N2O2/c1-11-5-6-14(8-12(11)2)19-10-15(18)17-7-3-4-13(16)9-17/h5-6,8,13H,3-4,7,9-10,16H2,1-2H3/t13-/m0/s1
InChIKeyIYRUUVSMRVQTBI-ZDUSSCGKSA-N
MW262.35 g/mol
LogP1.63
Rot. Bonds3

About 1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone

1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone (PubChem CID 124628173) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
PubChem CID124628173
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCC[C@H](N)C2)cc1C
InChIInChI=1S/C15H22N2O2/c1-11-5-6-14(8-12(11)2)19-10-15(18)17-7-3-4-13(16)9-17/h5-6,8,13H,3-4,7,9-10,16H2,1-2H3/t13-/m0/s1
InChIKeyIYRUUVSMRVQTBI-ZDUSSCGKSA-N
XLogP1.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone
CID 110617181
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 119380301
N-(2-aminoethyl)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxamide
CID 119480111
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492472
1-(3-aminopiperidin-1-yl)-2-phenoxyethanone;hydrochloride
CID 119377679
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119380300
2-(4-chloro-3-methylphenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356775
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
1-[(3S)-3-aminopiperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124593921
2-(3,4-dimethylphenoxy)-1-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 96575262
2-(4-chloro-3-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 112978910

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone?
The IUPAC name of 1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone (CID 124628173) is 1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCC[C@H](N)C2)cc1C.
What is the InChIKey of 1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone?
The InChIKey is IYRUUVSMRVQTBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-5-6-14(8-12(11)2)19-10-15(18)17-7-3-4-13(16)9-17/h5-6,8,13H,3-4,7,9-10,16H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone?
1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone has a molecular weight of 262.35 g/mol, XLogP of 1.63, 3 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]-2-(3,4-dimethylphenoxy)ethanone is sourced from PubChem (CID 124628173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).