2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide

C17H27NO3 — CID 169447665

IUPAC2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide
SMILES[2H]C1([2H])CC(O)(C(C[N+](C)(C)[O-])c2ccc(OC)cc2)CC([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/i4D2,5D2,6D2
InChIKeyLASJEFFANGIOGZ-KETLRHEYSA-N
MW299.44 g/mol
LogP3.05
Rot. Bonds5

About 2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide

2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide (PubChem CID 169447665) has the molecular formula C17H27NO3 and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide.

Molecular Properties

Compound Name2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide
PubChem CID169447665
Molecular FormulaC17H27NO3
Molecular Weight299.44 g/mol
Exact Mass299.24
IUPAC Name2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide
SMILES[2H]C1([2H])CC(O)(C(C[N+](C)(C)[O-])c2ccc(OC)cc2)CC([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/i4D2,5D2,6D2
InChIKeyLASJEFFANGIOGZ-KETLRHEYSA-N
XLogP3.05
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5-hexadeuterio-1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 45040682
[(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium
CID 59807272
bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
CID 68818348
1-[2-dimethylarsanyl-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;hydrochloride
CID 87689305
1-[1-(4-methoxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 59838669
[3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride
CID 162517103
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane
CID 158593799
4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one
CID 169451569
1-[(1R)-2-(dimethylamino)-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 25225533
1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide
CID 162117946
1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 59807280
1-[1-(4-methoxyphenyl)-4-piperazin-1-ylbutyl]cyclohexan-1-ol
CID 21241517

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide?
The IUPAC name of 2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide (CID 169447665) is 2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide.
What is the SMILES notation for 2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide?
The canonical SMILES for 2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide is [2H]C1([2H])CC(O)(C(C[N+](C)(C)[O-])c2ccc(OC)cc2)CC([2H])([2H])C1([2H])[2H].
What is the InChIKey of 2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide?
The InChIKey is LASJEFFANGIOGZ-KETLRHEYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/i4D2,5D2,6D2.
What are the key properties of 2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide?
2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide has a molecular weight of 299.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide is sourced from PubChem (CID 169447665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).