1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one

C17H25NO3 — CID 127115825

IUPAC1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C17H25NO3/c1-13-7-4-5-8-16(13)20-10-6-9-17(19)18-11-14(2)21-15(3)12-18/h4-5,7-8,14-15H,6,9-12H2,1-3H3
InChIKeyQQUGQODAKKTFNH-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.79
Rot. Bonds5

About 1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one

1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one (PubChem CID 127115825) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one
PubChem CID127115825
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C17H25NO3/c1-13-7-4-5-8-16(13)20-10-6-9-17(19)18-11-14(2)21-15(3)12-18/h4-5,7-8,14-15H,6,9-12H2,1-3H3
InChIKeyQQUGQODAKKTFNH-UHFFFAOYSA-N
XLogP2.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 124590512
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 115746401
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
2-(2-aminophenoxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 16772853
4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 127115943
2-(2-chlorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 973581
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108569163
(3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid
CID 125133599

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one (CID 127115825) is 1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one is Cc1ccccc1OCCCC(=O)N1CC(C)OC(C)C1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one?
The InChIKey is QQUGQODAKKTFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-7-4-5-8-16(13)20-10-6-9-17(19)18-11-14(2)21-15(3)12-18/h4-5,7-8,14-15H,6,9-12H2,1-3H3.
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one?
1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 127115825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).