2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile

C27H38N2O4 — CID 46843428

About 2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile

2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile (PubChem CID 46843428) has the molecular formula C27H38N2O4 and a molecular weight of 476.75 g/mol. Its IUPAC name is 2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile.

Molecular Properties

• Compound Name: 2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile
• PubChem CID: 46843428
• Molecular Formula: C27H38N2O4
• Molecular Weight: 476.75 g/mol
• Exact Mass: 476.42
• IUPAC Name: 2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile
• SMILES: [2H]c1c([2H])c(C([2H])([2H])C([2H])([2H])N(CCCC(C#N)(c2ccc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2)C(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c(OC)c1OC
• InChI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/i1D3,2D3,3D3,5D3,7D3,9D,11D,13D2,16D2,17D
• InChIKey: SGTNSNPWRIOYBX-UJZLYVJGSA-N
• XLogP: 5.09
• TPSA: 63.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.75
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile?

The IUPAC name of 2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile (CID 46843428) is 2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile.

What is the SMILES notation for 2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile?

The canonical SMILES for 2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile is [2H]c1c([2H])c(C([2H])([2H])C([2H])([2H])N(CCCC(C#N)(c2ccc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2)C(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c(OC)c1OC.

What is the InChIKey of 2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile?

The InChIKey is SGTNSNPWRIOYBX-UJZLYVJGSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/i1D3,2D3,3D3,5D3,7D3,9D,11D,13D2,16D2,17D.

What are the key properties of 2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile?

2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile has a molecular weight of 476.75 g/mol, XLogP of 5.09, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile is sourced from PubChem (CID 46843428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).