3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one

C17H26N2O2 — CID 124575112

IUPAC3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
SMILESCN[C@@H]1CCCN(C(=O)CCOc2cc(C)ccc2C)C1
InChIInChI=1S/C17H26N2O2/c1-13-6-7-14(2)16(11-13)21-10-8-17(20)19-9-4-5-15(12-19)18-3/h6-7,11,15,18H,4-5,8-10,12H2,1-3H3/t15-/m1/s1
InChIKeyPAGSGWSXHUQZNN-OAHLLOKOSA-N
MW290.41 g/mol
LogP2.28
Rot. Bonds5

About 3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one

3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one (PubChem CID 124575112) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
PubChem CID124575112
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
SMILESCN[C@@H]1CCCN(C(=O)CCOc2cc(C)ccc2C)C1
InChIInChI=1S/C17H26N2O2/c1-13-6-7-14(2)16(11-13)21-10-8-17(20)19-9-4-5-15(12-19)18-3/h6-7,11,15,18H,4-5,8-10,12H2,1-3H3/t15-/m1/s1
InChIKeyPAGSGWSXHUQZNN-OAHLLOKOSA-N
XLogP2.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dimethylphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575300
1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 124593638
3-(2,4-dimethylphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119488419
1-(2,5-dimethylphenyl)-4-[3-(methylamino)piperidin-1-yl]butane-1,4-dione
CID 119490854
3-(2-methoxyphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124574968
3-(2,4-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124594599
1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 45426975
2-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124575488
1-[3-(methylamino)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 81466275
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
2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide
CID 154874827
N-[(3S)-1-[3-(2-methylphenoxy)propanoyl]piperidin-3-yl]methanesulfonamide
CID 97072958

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one (CID 124575112) is 3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one is CN[C@@H]1CCCN(C(=O)CCOc2cc(C)ccc2C)C1.
What is the InChIKey of 3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one?
The InChIKey is PAGSGWSXHUQZNN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-6-7-14(2)16(11-13)21-10-8-17(20)19-9-4-5-15(12-19)18-3/h6-7,11,15,18H,4-5,8-10,12H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one?
3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 124575112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).