1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone

C18H28NO3+ — CID 7380320

IUPAC1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCC[NH+]2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C18H27NO3/c1-14-12-19(13-15(2)22-14)10-4-5-11-21-18-8-6-17(7-9-18)16(3)20/h6-9,14-15H,4-5,10-13H2,1-3H3/p+1/t14-,15-/m0/s1
InChIKeyRWDDDQNNVPKZQX-GJZGRUSLSA-O
MW306.43 g/mol
LogP1.74
Rot. Bonds7

About 1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone

1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone (PubChem CID 7380320) has the molecular formula C18H28NO3+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone
PubChem CID7380320
Molecular FormulaC18H28NO3+
Molecular Weight306.43 g/mol
Exact Mass306.21
IUPAC Name1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCC[NH+]2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C18H27NO3/c1-14-12-19(13-15(2)22-14)10-4-5-11-21-18-8-6-17(7-9-18)16(3)20/h6-9,14-15H,4-5,10-13H2,1-3H3/p+1/t14-,15-/m0/s1
InChIKeyRWDDDQNNVPKZQX-GJZGRUSLSA-O
XLogP1.74
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
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-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone
CID 7380047
1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone
CID 7380370
(2R,6S)-4-[4-(4-fluorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2184520
1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7099223
1-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]ethanone
CID 7380535
(2R,6R)-2,6-dimethyl-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]butyl]morpholin-4-ium
CID 7410765
1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone
CID 7379477
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-ium-4-yl]butoxy]phenyl]propan-1-one
CID 7380348
(2R,6S)-4-[4-(2-ethoxyphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2183448
1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone
CID 7380050
(2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
CID 2181659

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone (CID 7380320) is 1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCC[NH+]2C[C@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of 1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone?
The InChIKey is RWDDDQNNVPKZQX-GJZGRUSLSA-O. The full InChI is InChI=1S/C18H27NO3/c1-14-12-19(13-15(2)22-14)10-4-5-11-21-18-8-6-17(7-9-18)16(3)20/h6-9,14-15H,4-5,10-13H2,1-3H3/p+1/t14-,15-/m0/s1.
What are the key properties of 1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone?
1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone has a molecular weight of 306.43 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone is sourced from PubChem (CID 7380320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).