1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one

C17H25NO4 — CID 163607877

IUPAC1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one
SMILESCOc1ccc(C(=O)C(C(C)(C)C)[N+]2([O-])CCOCC2)cc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)16(18(20)9-11-22-12-10-18)15(19)13-5-7-14(21-4)8-6-13/h5-8,16H,9-12H2,1-4H3
InChIKeyHDIXXXPKBBCYNA-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.64
Rot. Bonds4

About 1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one

1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one (PubChem CID 163607877) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one
PubChem CID163607877
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one
SMILESCOc1ccc(C(=O)C(C(C)(C)C)[N+]2([O-])CCOCC2)cc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)16(18(20)9-11-22-12-10-18)15(19)13-5-7-14(21-4)8-6-13/h5-8,16H,9-12H2,1-4H3
InChIKeyHDIXXXPKBBCYNA-UHFFFAOYSA-N
XLogP2.64
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
1-(4-methoxyphenyl)-2-morpholin-4-yl-2-phenylethanone
CID 644374
3-(4-methoxyphenyl)-2-methyl-N-morpholin-4-yl-3-oxopropanamide
CID 56993879
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
CID 173420090
1-(4-methoxyphenyl)-2-methyl-2-trimethylsilyloxypropan-1-one
CID 101490737
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 140741743
1-(4-methoxyphenyl)-2-piperidin-1-ylpropan-1-one
CID 43227136
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230
4-methoxybenzoic acid;hydrobromide
CID 172731707

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one (CID 163607877) is 1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one is COc1ccc(C(=O)C(C(C)(C)C)[N+]2([O-])CCOCC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one?
The InChIKey is HDIXXXPKBBCYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)16(18(20)9-11-22-12-10-18)15(19)13-5-7-14(21-4)8-6-13/h5-8,16H,9-12H2,1-4H3.
What are the key properties of 1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one?
1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one has a molecular weight of 307.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3,3-dimethyl-2-(4-oxidomorpholin-4-ium-4-yl)butan-1-one is sourced from PubChem (CID 163607877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).