bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride

C32H51ClN2O4 — CID 160528339

IUPACbis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
SMILESCl.[2H]C([2H])([2H])N(C[C@@H]1CCCC[C@@]1(O)c1cccc(OC)c1)C([2H])([2H])[2H].[2H]C([2H])([2H])N(C[C@@H]1CCCC[C@@]1(O)c1cccc(OC)c1)C([2H])([2H])[2H]
InChIInChI=1S/2C16H25NO2.ClH/c2*1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;/h2*6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H/t2*14-,16+;/m00./s1/i2*1D3,2D3;
InChIKeyHVPQTJOLJNINFR-ZTYDYSIASA-N
MW575.30 g/mol
LogP5.69
Rot. Bonds12

About bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride

bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride (PubChem CID 160528339) has the molecular formula C32H51ClN2O4 and a molecular weight of 575.30 g/mol. Its IUPAC name is bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride.

Molecular Properties

Compound Namebis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
PubChem CID160528339
Molecular FormulaC32H51ClN2O4
Molecular Weight575.30 g/mol
Exact Mass574.43
IUPAC Namebis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
SMILESCl.[2H]C([2H])([2H])N(C[C@@H]1CCCC[C@@]1(O)c1cccc(OC)c1)C([2H])([2H])[2H].[2H]C([2H])([2H])N(C[C@@H]1CCCC[C@@]1(O)c1cccc(OC)c1)C([2H])([2H])[2H]
InChIInChI=1S/2C16H25NO2.ClH/c2*1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;/h2*6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H/t2*14-,16+;/m00./s1/i2*1D3,2D3;
InChIKeyHVPQTJOLJNINFR-ZTYDYSIASA-N
XLogP5.69
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.30
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;cis-(1R,2R)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1R,2R)-2-[[bis(trideuteriomethyl)amino]methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1S,2S)-2-[(dimethylamino)methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1R,2R)-2-[(dimethylamino)methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;trans-(1R,2R)-2-[dideuterio(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 158683076
cis-(1S,2S)-1-(3-deuteriooxyphenyl)-2-[[methyl(trideuteriomethyl)amino]methyl]cyclohexan-1-ol
CID 25182362
[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium
CID 7083191
(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide
CID 155890264
[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide
CID 163331114
1-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine oxide
CID 22016064
2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol
CID 68801883
trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
CID 163525508
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate
CID 10294357
cis-(1R,2R)-1-[3-(trideuteriomethoxy)phenyl]-2-[(trideuteriomethylamino)methyl]cyclohexan-1-ol
CID 59253436
ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide
CID 44662031

Frequently Asked Questions

What is the IUPAC name of bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride?
The IUPAC name of bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride (CID 160528339) is bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride.
What is the SMILES notation for bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride?
The canonical SMILES for bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride is Cl.[2H]C([2H])([2H])N(C[C@@H]1CCCC[C@@]1(O)c1cccc(OC)c1)C([2H])([2H])[2H].[2H]C([2H])([2H])N(C[C@@H]1CCCC[C@@]1(O)c1cccc(OC)c1)C([2H])([2H])[2H].
What is the InChIKey of bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride?
The InChIKey is HVPQTJOLJNINFR-ZTYDYSIASA-N. The full InChI is InChI=1S/2C16H25NO2.ClH/c2*1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;/h2*6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H/t2*14-,16+;/m00./s1/i2*1D3,2D3;.
What are the key properties of bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride?
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride has a molecular weight of 575.30 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride is sourced from PubChem (CID 160528339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).