3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one

C22H35NO3 — CID 41247508

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CCO1
InChIInChI=1S/C22H35NO3/c1-15-14-23(10-11-26-15)19(24)9-8-16-12-17(21(2,3)4)20(25)18(13-16)22(5,6)7/h12-13,15,25H,8-11,14H2,1-7H3/t15-/m0/s1
InChIKeyLLMZVSFXKYIXAD-HNNXBMFYSA-N
MW361.53 g/mol
LogP4.17
Rot. Bonds3

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one (PubChem CID 41247508) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one
PubChem CID41247508
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CCO1
InChIInChI=1S/C22H35NO3/c1-15-14-23(10-11-26-15)19(24)9-8-16-12-17(21(2,3)4)20(25)18(13-16)22(5,6)7/h12-13,15,25H,8-11,14H2,1-7H3/t15-/m0/s1
InChIKeyLLMZVSFXKYIXAD-HNNXBMFYSA-N
XLogP4.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one with MolForge

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Related Compounds

3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane
CID 145342224
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 46656024
1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
CID 137429418
4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid
CID 13135962
1-(2-methylmorpholin-4-yl)-4-thiophen-2-ylbutan-1-one
CID 47016281
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
CID 24537911
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 2620881
1-(2-methylmorpholin-4-yl)octan-1-one
CID 146665487
1-(2-methylmorpholin-4-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 110309987
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one (CID 41247508) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one is C[C@H]1CN(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CCO1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one?
The InChIKey is LLMZVSFXKYIXAD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-15-14-23(10-11-26-15)19(24)9-8-16-12-17(21(2,3)4)20(25)18(13-16)22(5,6)7/h12-13,15,25H,8-11,14H2,1-7H3/t15-/m0/s1.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one has a molecular weight of 361.53 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 41247508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).