2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol

C25H37NO4 — CID 44612646

IUPAC2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol
SMILES[2H]c1c([2H])c(C([2H])(O)CNC([2H])([2H])C([2H])([2H])CCC([2H])([2H])C([2H])([2H])OC([2H])([2H])CCCc2ccccc2)c([2H])c(C([2H])([2H])O)c1O
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/i7D2,8D2,13D,14D,15D2,16D2,17D2,18D,20D2,25D
InChIKeyGIIZNNXWQWCKIB-YKAGROETSA-N
MW431.67 g/mol
LogP4.11
Rot. Bonds16

About 2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol

2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol (PubChem CID 44612646) has the molecular formula C25H37NO4 and a molecular weight of 431.67 g/mol. Its IUPAC name is 2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol.

Molecular Properties

Compound Name2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol
PubChem CID44612646
Molecular FormulaC25H37NO4
Molecular Weight431.67 g/mol
Exact Mass431.37
IUPAC Name2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol
SMILES[2H]c1c([2H])c(C([2H])(O)CNC([2H])([2H])C([2H])([2H])CCC([2H])([2H])C([2H])([2H])OC([2H])([2H])CCCc2ccccc2)c([2H])c(C([2H])([2H])O)c1O
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/i7D2,8D2,13D,14D,15D2,16D2,17D2,18D,20D2,25D
InChIKeyGIIZNNXWQWCKIB-YKAGROETSA-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 ≤ 500431.67
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol with MolForge

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Related Compounds

2,3,5-trideuterio-4-[1-deuterio-2-[[6,6-dideuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,4,6-trideuteriophenyl)butoxy]hexyl]amino]-1-hydroxyethyl]-6-[dideuterio(hydroxy)methyl]phenol
CID 44612401
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
2,3,5-trideuterio-6-(hydroxymethyl)-4-[1,2,2-trideuterio-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 44611981
4-[1-deuterio-2-[6-(1,1-dideuterio-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-2-[dideuterio(hydroxy)methyl]phenol
CID 59142289
2,3,5-trideuterio-4-[2,2-dideuterio-2-[6-(1,1-dideuterio-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)phenol
CID 59142295
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
4-[2-[[1,1-dideuterio-6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59142201
3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
CID 159127816
N,1,1,2,2,3,3,4,4,5,5,6,6-tridecadeuterio-6-[1,1,2,2,3,3,4,4-octadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butoxy]-N-[1,1,2-trideuterio-2-deuteriooxy-2-[2,3,6-trideuterio-4-deuteriooxy-5-[dideuterio(deuteriooxy)methyl]phenyl]ethyl]hexan-1-amine
CID 25144507
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
3-[2,3,4,6-tetradeuterio-5-[2,2-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid;3-[2,3,4,6-tetradeuterio-5-[3,3-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid;3-[2,3,4,6-tetradeuterio-5-[2,2-dideuterio-3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid;3-[2,3,4,6-tetradeuterio-5-[3,3-dideuterio-3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid;3-[2,3,4,6-tetradeuterio-5-[2,2,3,3-tetradeuterio-3-[[(2R)-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid;3-[2,3,4,6-tetradeuterio-5-[3-[[(2R)-1,1,2-trideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
CID 159095994
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol?
The IUPAC name of 2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol (CID 44612646) is 2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol.
What is the SMILES notation for 2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol?
The canonical SMILES for 2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol is [2H]c1c([2H])c(C([2H])(O)CNC([2H])([2H])C([2H])([2H])CCC([2H])([2H])C([2H])([2H])OC([2H])([2H])CCCc2ccccc2)c([2H])c(C([2H])([2H])O)c1O.
What is the InChIKey of 2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol?
The InChIKey is GIIZNNXWQWCKIB-YKAGROETSA-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/i7D2,8D2,13D,14D,15D2,16D2,17D2,18D,20D2,25D.
What are the key properties of 2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol?
2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol has a molecular weight of 431.67 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 2,3,5-trideuterio-4-[1-deuterio-1-hydroxy-2-[[1,1,2,2,5,5,6,6-octadeuterio-6-(1,1-dideuterio-4-phenylbutoxy)hexyl]amino]ethyl]-6-[dideuterio(hydroxy)methyl]phenol is sourced from PubChem (CID 44612646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).