1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone

C19H29NO2 — CID 7380050

IUPAC1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCN2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C19H29NO2/c1-15-12-16(2)14-20(13-15)10-4-5-11-22-19-8-6-18(7-9-19)17(3)21/h6-9,15-16H,4-5,10-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyWQQPEWWJJVZSMD-HOTGVXAUSA-N
MW303.45 g/mol
LogP4.03
Rot. Bonds7

About 1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone

1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone (PubChem CID 7380050) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone
PubChem CID7380050
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCN2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C19H29NO2/c1-15-12-16(2)14-20(13-15)10-4-5-11-22-19-8-6-18(7-9-19)17(3)21/h6-9,15-16H,4-5,10-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyWQQPEWWJJVZSMD-HOTGVXAUSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone
CID 7380342
methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate
CID 23150262
3,5-dimethyl-1-[3-(4-prop-1-en-2-ylphenoxy)propyl]piperidine
CID 23150286
1-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]ethanone
CID 7380535
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]benzohydrazide
CID 63569886
(3S,5S)-1-[3-(4-ethoxyphenoxy)propyl]-3,5-dimethylpiperidine
CID 2184451
1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7157868
1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone
CID 7380047
oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
CID 2950389
(3S,5S)-3,5-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 11979093
3,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]piperidine
CID 23150265

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone (CID 7380050) is 1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCCN2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of 1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone?
The InChIKey is WQQPEWWJJVZSMD-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H29NO2/c1-15-12-16(2)14-20(13-15)10-4-5-11-22-19-8-6-18(7-9-19)17(3)21/h6-9,15-16H,4-5,10-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone?
1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone has a molecular weight of 303.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone is sourced from PubChem (CID 7380050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).