1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone

C18H27NO3 — CID 7394124

IUPAC1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCOCCN1CCC[C@H](C)C1
InChIInChI=1S/C18H27NO3/c1-15-6-5-9-19(14-15)10-11-21-12-13-22-18-8-4-3-7-17(18)16(2)20/h3-4,7-8,15H,5-6,9-14H2,1-2H3/t15-/m0/s1
InChIKeyMNXAAPKKJAHERF-HNNXBMFYSA-N
MW305.42 g/mol
LogP3.02
Rot. Bonds8

About 1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone

1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone (PubChem CID 7394124) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone
PubChem CID7394124
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCOCCN1CCC[C@H](C)C1
InChIInChI=1S/C18H27NO3/c1-15-6-5-9-19(14-15)10-11-21-12-13-22-18-8-4-3-7-17(18)16(2)20/h3-4,7-8,15H,5-6,9-14H2,1-2H3/t15-/m0/s1
InChIKeyMNXAAPKKJAHERF-HNNXBMFYSA-N
XLogP3.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831
1-[2-[2-(2-methoxyphenoxy)ethoxy]ethyl]-3-methylpiperidine
CID 2934115
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidine
CID 2182375
1-[2-[2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7380391
1-[2-[2-(3-ethylpiperidin-1-yl)ethoxy]phenyl]ethanone
CID 43433400
1-[3-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7394006
3-methyl-1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidine;oxalic acid
CID 2934743
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
1-[2-[2-[(3S)-3-methylpiperazin-1-yl]ethoxy]phenyl]ethanone
CID 104976918
1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid
CID 2935988
(3S)-1-[3-(2-ethoxyphenoxy)propyl]-3-methylpiperidine
CID 2300052
1-[2-[2-(3-aminoazetidin-1-yl)ethoxy]phenyl]ethanone
CID 65250241

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone (CID 7394124) is 1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCOCCN1CCC[C@H](C)C1.
What is the InChIKey of 1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone?
The InChIKey is MNXAAPKKJAHERF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-15-6-5-9-19(14-15)10-11-21-12-13-22-18-8-4-3-7-17(18)16(2)20/h3-4,7-8,15H,5-6,9-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone?
1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone has a molecular weight of 305.42 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone is sourced from PubChem (CID 7394124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).