2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium

C22H29NO3 — CID 14553816

IUPAC2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium
SMILESCC(Cc1cccc(Oc2ccccc2)c1)C[N+]1([O-])CC(C)OC(C)C1
InChIInChI=1S/C22H29NO3/c1-17(14-23(24)15-18(2)25-19(3)16-23)12-20-8-7-11-22(13-20)26-21-9-5-4-6-10-21/h4-11,13,17-19H,12,14-16H2,1-3H3
InChIKeyBJPPLMMREDMHEQ-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.78
Rot. Bonds6

About 2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium

2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium (PubChem CID 14553816) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium.

Molecular Properties

Compound Name2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium
PubChem CID14553816
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium
SMILESCC(Cc1cccc(Oc2ccccc2)c1)C[N+]1([O-])CC(C)OC(C)C1
InChIInChI=1S/C22H29NO3/c1-17(14-23(24)15-18(2)25-19(3)16-23)12-20-8-7-11-22(13-20)26-21-9-5-4-6-10-21/h4-11,13,17-19H,12,14-16H2,1-3H3
InChIKeyBJPPLMMREDMHEQ-UHFFFAOYSA-N
XLogP4.78
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylbutyl)-3-phenoxybenzene
CID 54097168
2,6-dimethyl-4-[2-methyl-3-(4-phenoxyphenyl)propyl]morpholine
CID 14553897
(2S,6R)-2,6-dimethyl-4-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]morpholine
CID 7344375
(2S,6S)-2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine
CID 887587
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
4-[3-[3-(cyclohexylmethoxy)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine
CID 18948834
4-[3-(2-aminopropyl)phenoxy]aniline
CID 116996628
2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate
CID 56947013
2-(4-methylphenyl)-3-(3-phenoxyphenyl)propan-1-amine
CID 82160286
3-(3-cyclopropyloxyphenyl)-2-methylpropan-1-amine
CID 114522991
1-(5-fluoro-4-methylpentyl)-3-phenoxybenzene
CID 151721910
1-[3-(3-ethylphenoxy)phenyl]propan-2-amine
CID 63942734

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium?
The IUPAC name of 2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium (CID 14553816) is 2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium.
What is the SMILES notation for 2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium?
The canonical SMILES for 2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium is CC(Cc1cccc(Oc2ccccc2)c1)C[N+]1([O-])CC(C)OC(C)C1.
What is the InChIKey of 2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium?
The InChIKey is BJPPLMMREDMHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-17(14-23(24)15-18(2)25-19(3)16-23)12-20-8-7-11-22(13-20)26-21-9-5-4-6-10-21/h4-11,13,17-19H,12,14-16H2,1-3H3.
What are the key properties of 2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium?
2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium has a molecular weight of 355.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[2-methyl-3-(3-phenoxyphenyl)propyl]-4-oxidomorpholin-4-ium is sourced from PubChem (CID 14553816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).