1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone

C18H28N2O3 — CID 124685919

IUPAC1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone
SMILESCOCCNCC(=O)N1C[C@H](c2cc(C)ccc2C)OC[C@@H]1C
InChIInChI=1S/C18H28N2O3/c1-13-5-6-14(2)16(9-13)17-11-20(15(3)12-23-17)18(21)10-19-7-8-22-4/h5-6,9,15,17,19H,7-8,10-12H2,1-4H3/t15-,17+/m0/s1
InChIKeyICMAHSVUSHEVDP-DOTOQJQBSA-N
MW320.43 g/mol
LogP1.83
Rot. Bonds6

About 1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone

1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone (PubChem CID 124685919) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone.

Molecular Properties

Compound Name1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone
PubChem CID124685919
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone
SMILESCOCCNCC(=O)N1C[C@H](c2cc(C)ccc2C)OC[C@@H]1C
InChIInChI=1S/C18H28N2O3/c1-13-5-6-14(2)16(9-13)17-11-20(15(3)12-23-17)18(21)10-19-7-8-22-4/h5-6,9,15,17,19H,7-8,10-12H2,1-4H3/t15-,17+/m0/s1
InChIKeyICMAHSVUSHEVDP-DOTOQJQBSA-N
XLogP1.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.83
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

2-(4-aminophenyl)-1-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]ethanone
CID 119806064
[(2S,5R)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 124607190
(2S)-2-amino-1-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]propan-1-one;hydrochloride
CID 119336365
2-(cyclopropylamino)-1-[(2R,5S)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]ethanone
CID 124696734
1-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-3-piperidin-3-ylbutan-1-one
CID 119806076
4-(methylamino)-1-[5-methyl-2-(2-methylphenyl)morpholin-4-yl]butan-1-one
CID 119798504
3-amino-1-[(2R,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]propan-1-one
CID 124596139
(2R,5R)-4-(2,2-dimethoxyethyl)-2-(2,5-dimethylphenyl)-5-methylmorpholine
CID 99640572
[(2R,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 125141624
[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 125141625
3-[2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-1-piperazin-1-ylpropan-1-one
CID 120981988
1-(2,6-dimethylazepan-1-yl)-2-(2-methoxyethylamino)ethanone
CID 119792047

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone?
The IUPAC name of 1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone (CID 124685919) is 1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone.
What is the SMILES notation for 1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone?
The canonical SMILES for 1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone is COCCNCC(=O)N1C[C@H](c2cc(C)ccc2C)OC[C@@H]1C.
What is the InChIKey of 1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone?
The InChIKey is ICMAHSVUSHEVDP-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13-5-6-14(2)16(9-13)17-11-20(15(3)12-23-17)18(21)10-19-7-8-22-4/h5-6,9,15,17,19H,7-8,10-12H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of 1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone?
1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone has a molecular weight of 320.43 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-2-(2,5-dimethylphenyl)-5-methylmorpholin-4-yl]-2-(2-methoxyethylamino)ethanone is sourced from PubChem (CID 124685919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).