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

C19H30NO4+ — CID 7380370

IUPAC1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCC[NH+]1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C19H29NO4/c1-14-12-20(13-15(2)24-14)9-5-6-10-23-18-8-7-17(16(3)21)11-19(18)22-4/h7-8,11,14-15H,5-6,9-10,12-13H2,1-4H3/p+1/t14-,15+
InChIKeyHVDNOTGXSYFVOM-GASCZTMLSA-O
MW336.45 g/mol
LogP1.75
Rot. Bonds8

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

1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone (PubChem CID 7380370) has the molecular formula C19H30NO4+ and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone
PubChem CID7380370
Molecular FormulaC19H30NO4+
Molecular Weight336.45 g/mol
Exact Mass336.22
IUPAC Name1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCC[NH+]1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C19H29NO4/c1-14-12-20(13-15(2)24-14)9-5-6-10-23-18-8-7-17(16(3)21)11-19(18)22-4/h7-8,11,14-15H,5-6,9-10,12-13H2,1-4H3/p+1/t14-,15+
InChIKeyHVDNOTGXSYFVOM-GASCZTMLSA-O
XLogP1.75
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone
CID 7379477
1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone
CID 7380320
1-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]-3-methoxyphenyl]ethanone
CID 7379476
1-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]phenyl]ethanone
CID 7380245
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91376507
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone
CID 7380047
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone (CID 7380370) is 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCC[NH+]1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone?
The InChIKey is HVDNOTGXSYFVOM-GASCZTMLSA-O. The full InChI is InChI=1S/C19H29NO4/c1-14-12-20(13-15(2)24-14)9-5-6-10-23-18-8-7-17(16(3)21)11-19(18)22-4/h7-8,11,14-15H,5-6,9-10,12-13H2,1-4H3/p+1/t14-,15+.
What are the key properties of 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone?
1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone has a molecular weight of 336.45 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 7380370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).