1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol

C16H21NO2 — CID 59807280

IUPAC1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILES[2H]C([2H])([2H])Oc1ccc(C(C2(O)CCCCC2)C([2H])([2H])[N+]#[C-])cc1
InChIInChI=1S/C16H21NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,18H,3-5,10-12H2,2H3/i2D3,12D2
InChIKeyVKVYHCIMCOBGAO-VTNORMIGSA-N
MW264.38 g/mol
LogP3.39
Rot. Bonds5

About 1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol

1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol (PubChem CID 59807280) has the molecular formula C16H21NO2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
PubChem CID59807280
Molecular FormulaC16H21NO2
Molecular Weight264.38 g/mol
Exact Mass264.19
IUPAC Name1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILES[2H]C([2H])([2H])Oc1ccc(C(C2(O)CCCCC2)C([2H])([2H])[N+]#[C-])cc1
InChIInChI=1S/C16H21NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,18H,3-5,10-12H2,2H3/i2D3,12D2
InChIKeyVKVYHCIMCOBGAO-VTNORMIGSA-N
XLogP3.39
TPSA33.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-2-(dimethylamino)-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 25225533
1-[(1S)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 25225923
1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride
CID 25225920
dideuteriomethyl-[(2R)-2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-(trideuteriomethyl)azanium
CID 59807252
1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 157063165
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-[1-(4-methoxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 59838669
[(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-[2-[bis(trideuteriomethyl)amino]-1,2,2-trideuterio-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 59838744
[3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride
CID 162517103

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol (CID 59807280) is 1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol is [2H]C([2H])([2H])Oc1ccc(C(C2(O)CCCCC2)C([2H])([2H])[N+]#[C-])cc1.
What is the InChIKey of 1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol?
The InChIKey is VKVYHCIMCOBGAO-VTNORMIGSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,18H,3-5,10-12H2,2H3/i2D3,12D2.
What are the key properties of 1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol?
1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol has a molecular weight of 264.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 59807280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).