1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol

C27H41NO6 — CID 119081196

IUPAC1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol
SMILES[2H]C([2H])(Oc1ccc(CCOC)cc1)C([2H])(O)C([2H])([2H])N(C(C)C)C([2H])([2H])C([2H])(O)C([2H])([2H])Oc1ccc(CCOC)cc1
InChIInChI=1S/C27H41NO6/c1-21(2)28(17-24(29)19-33-26-9-5-22(6-10-26)13-15-31-3)18-25(30)20-34-27-11-7-23(8-12-27)14-16-32-4/h5-12,21,24-25,29-30H,13-20H2,1-4H3/i17D2,18D2,19D2,20D2,24D,25D
InChIKeyFPFJXNCXQDHWGC-YXINZGOPSA-N
MW485.69 g/mol
LogP2.95
Rot. Bonds17

About 1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol

1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol (PubChem CID 119081196) has the molecular formula C27H41NO6 and a molecular weight of 485.69 g/mol. Its IUPAC name is 1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol.

Molecular Properties

Compound Name1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol
PubChem CID119081196
Molecular FormulaC27H41NO6
Molecular Weight485.69 g/mol
Exact Mass485.36
IUPAC Name1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol
SMILES[2H]C([2H])(Oc1ccc(CCOC)cc1)C([2H])(O)C([2H])([2H])N(C(C)C)C([2H])([2H])C([2H])(O)C([2H])([2H])Oc1ccc(CCOC)cc1
InChIInChI=1S/C27H41NO6/c1-21(2)28(17-24(29)19-33-26-9-5-22(6-10-26)13-15-31-3)18-25(30)20-34-27-11-7-23(8-12-27)14-16-32-4/h5-12,21,24-25,29-30H,13-20H2,1-4H3/i17D2,18D2,19D2,20D2,24D,25D
InChIKeyFPFJXNCXQDHWGC-YXINZGOPSA-N
XLogP2.95
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.69
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid
CID 22295643
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
3-[4-(2-methoxyethyl)phenoxy]-2-methylpropanoic acid
CID 43538057
1-(2-deuteriopropan-2-ylamino)-3-[4-[2-(trideuteriomethoxy)ethyl]phenoxy]propan-2-ol
CID 25145318
N-[2-[4-(2-methoxyethyl)phenoxy]ethyl]propan-2-amine
CID 14694037
(1S)-1-[5-[4-(2-methoxyethyl)phenoxy]-2-pyridinyl]ethanol
CID 83124503
2-[4-(2-methoxyethyl)phenoxy]-1-phenylethanol
CID 60730618
(2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol
CID 25186198
2-[4-(2-methoxyethyl)phenoxy]ethanethioamide
CID 43352082
1-(4-aminophenyl)-2-[4-(2-methoxyethyl)phenoxy]ethanol
CID 62266291
N-[2-[4-(ethylaminomethyl)phenoxy]ethyl]-N-(2-methoxyethyl)propan-2-amine
CID 82942694
[1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate
CID 54266870

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol?
The IUPAC name of 1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol (CID 119081196) is 1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol.
What is the SMILES notation for 1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol?
The canonical SMILES for 1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol is [2H]C([2H])(Oc1ccc(CCOC)cc1)C([2H])(O)C([2H])([2H])N(C(C)C)C([2H])([2H])C([2H])(O)C([2H])([2H])Oc1ccc(CCOC)cc1.
What is the InChIKey of 1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol?
The InChIKey is FPFJXNCXQDHWGC-YXINZGOPSA-N. The full InChI is InChI=1S/C27H41NO6/c1-21(2)28(17-24(29)19-33-26-9-5-22(6-10-26)13-15-31-3)18-25(30)20-34-27-11-7-23(8-12-27)14-16-32-4/h5-12,21,24-25,29-30H,13-20H2,1-4H3/i17D2,18D2,19D2,20D2,24D,25D.
What are the key properties of 1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol?
1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol has a molecular weight of 485.69 g/mol, XLogP of 2.95, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3-pentadeuterio-1-[4-(2-methoxyethyl)phenoxy]-3-[[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]-propan-2-ylamino]propan-2-ol is sourced from PubChem (CID 119081196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).