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

C17H26NO3+ — CID 7394000

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

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

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Related Compounds

1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one
CID 7380348
1-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]phenyl]ethanone
CID 7380245
1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]butoxy]phenyl]propan-1-one
CID 7380349
(2S,6S)-2,6-dimethyl-4-[2-(2-phenylphenoxy)ethyl]morpholin-4-ium
CID 7411249
2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile
CID 7393960
1-[2-[(5-methyloxolan-2-yl)methoxy]phenyl]propan-1-one
CID 103134352
(2R,6S)-4-[4-(2-ethoxyphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2183448
(2R,6S)-4-[2-(4-chloronaphthalen-1-yl)oxyethyl]-2,6-dimethylmorpholin-4-ium
CID 7242955
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde
CID 7394469
1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone
CID 7379477
ethane;1-(2-ethoxyphenyl)propan-1-one
CID 145111899
(2R,6S)-2,6-dimethyl-4-[4-(2-phenylphenoxy)butyl]morpholin-4-ium
CID 7413622

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).