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1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one

C17H26NO3+ — CID 7394000

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1OCC[NH+]1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C17H25NO3/c1-4-16(19)15-7-5-6-8-17(15)20-10-9-18-11-13(2)21-14(3)12-18/h5-8,13-14H,4,9-12H2,1-3H3/p+1/t13-,14-/m0/s1
InChIKeyYYHPOBZNOJGLHZ-KBPBESRZSA-O
MW292.40 g/mol
LogP1.35
Rot. Bonds6

About 1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one

1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one (PubChem CID 7394000) has the molecular formula C17H26NO3+ and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one
PubChem CID7394000
Molecular FormulaC17H26NO3+
Molecular Weight292.40 g/mol
Exact Mass292.19
IUPAC Name1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1OCC[NH+]1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C17H25NO3/c1-4-16(19)15-7-5-6-8-17(15)20-10-9-18-11-13(2)21-14(3)12-18/h5-8,13-14H,4,9-12H2,1-3H3/p+1/t13-,14-/m0/s1
InChIKeyYYHPOBZNOJGLHZ-KBPBESRZSA-O
XLogP1.35
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one?
The IUPAC name of 1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one (CID 7394000) is 1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one is CCC(=O)c1ccccc1OCC[NH+]1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of 1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one?
The InChIKey is YYHPOBZNOJGLHZ-KBPBESRZSA-O. The full InChI is InChI=1S/C17H25NO3/c1-4-16(19)15-7-5-6-8-17(15)20-10-9-18-11-13(2)21-14(3)12-18/h5-8,13-14H,4,9-12H2,1-3H3/p+1/t13-,14-/m0/s1.
What are the key properties of 1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one?
1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one has a molecular weight of 292.40 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one is sourced from PubChem (CID 7394000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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