4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol

C25H37NO4 — CID 59142256

IUPAC4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol
SMILES[2H]C([2H])(NC([2H])([2H])C([2H])([2H])CCC([2H])([2H])C([2H])([2H])OCCCCc1ccccc1)C(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/i7D2,8D2,15D2,16D2,19D2
InChIKeyGIIZNNXWQWCKIB-SLGJJOKBSA-N
MW425.64 g/mol
LogP4.11
Rot. Bonds16

About 4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol

4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol (PubChem CID 59142256) has the molecular formula C25H37NO4 and a molecular weight of 425.64 g/mol. Its IUPAC name is 4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol
PubChem CID59142256
Molecular FormulaC25H37NO4
Molecular Weight425.64 g/mol
Exact Mass425.34
IUPAC Name4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol
SMILES[2H]C([2H])(NC([2H])([2H])C([2H])([2H])CCC([2H])([2H])C([2H])([2H])OCCCCc1ccccc1)C(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/i7D2,8D2,15D2,16D2,19D2
InChIKeyGIIZNNXWQWCKIB-SLGJJOKBSA-N
XLogP4.11
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.64
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol with MolForge

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Related Compounds

4-[2-[[1,1-dideuterio-6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59142201
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
2,3,5-trideuterio-4-[2,2-dideuterio-2-[6-(1,1-dideuterio-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)phenol
CID 59142295
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
4-[1-deuterio-2-[6-(1,1-dideuterio-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-2-[dideuterio(hydroxy)methyl]phenol
CID 59142289
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
2,3,5-trideuterio-6-(hydroxymethyl)-4-[1,2,2-trideuterio-1-hydroxy-2-[[1,1,6,6-tetradeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol
CID 44612171
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-methylnaphthalen-1-ol
CID 123745405
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-hydroxynaphthalene-1-carboxylic acid
CID 10145468
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 146566102

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol (CID 59142256) is 4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol is [2H]C([2H])(NC([2H])([2H])C([2H])([2H])CCC([2H])([2H])C([2H])([2H])OCCCCc1ccccc1)C(O)c1ccc(O)c(CO)c1.
What is the InChIKey of 4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol?
The InChIKey is GIIZNNXWQWCKIB-SLGJJOKBSA-N. The full InChI is InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/i7D2,8D2,15D2,16D2,19D2.
What are the key properties of 4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol?
4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol has a molecular weight of 425.64 g/mol, XLogP of 4.11, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dideuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(4-phenylbutoxy)hexyl]amino]ethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 59142256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).