1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone

C17H26NO4+ — CID 7379477

IUPAC1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC[NH+]1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C17H25NO4/c1-12-10-18(11-13(2)22-12)7-8-21-16-6-5-15(14(3)19)9-17(16)20-4/h5-6,9,12-13H,7-8,10-11H2,1-4H3/p+1/t12-,13-/m0/s1
InChIKeySISKJZZEMIZAIJ-STQMWFEESA-O
MW308.40 g/mol
LogP0.97
Rot. Bonds6

About 1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone

1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone (PubChem CID 7379477) has the molecular formula C17H26NO4+ and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone
PubChem CID7379477
Molecular FormulaC17H26NO4+
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC[NH+]1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C17H25NO4/c1-12-10-18(11-13(2)22-12)7-8-21-16-6-5-15(14(3)19)9-17(16)20-4/h5-6,9,12-13H,7-8,10-11H2,1-4H3/p+1/t12-,13-/m0/s1
InChIKeySISKJZZEMIZAIJ-STQMWFEESA-O
XLogP0.97
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone
CID 7380370
1-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]-3-methoxyphenyl]ethanone
CID 7379476
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one
CID 7394000
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
1-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanone
CID 112788064
1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91376507
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
1-[3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 67742033
1-(4-acetyl-2-methoxyphenoxy)butan-2-one
CID 62041056

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone (CID 7379477) is 1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCC[NH+]1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of 1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone?
The InChIKey is SISKJZZEMIZAIJ-STQMWFEESA-O. The full InChI is InChI=1S/C17H25NO4/c1-12-10-18(11-13(2)22-12)7-8-21-16-6-5-15(14(3)19)9-17(16)20-4/h5-6,9,12-13H,7-8,10-11H2,1-4H3/p+1/t12-,13-/m0/s1.
What are the key properties of 1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone?
1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone has a molecular weight of 308.40 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 7379477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).